Atomistic simulations are performed to assess how the main characteristics of a pairwise interato... more Atomistic simulations are performed to assess how the main characteristics of a pairwise interatomic potential function can affect the occurrence of wear. A Morse-like potential is tailored in its attractive part such as to vary independently the cutoff radius and the maximum value of the attractive (adhesive) force. An ideal numerical experiment is then performed where the interaction between a metal crystal and a probe changes, while their material properties are not affected, to isolate the behavior of the interface. Force functions with larger adhesive force can loosely be interpreted as describing dry contacts while those with smaller adhesive force can be interpreted as describing lubricated contacts. Results demonstrate that the occurrence of wear is strongly dependent on the shape of the interatomic force field, and more specifically on the combination of maximum adhesive force and effective length of the interatomic attraction. Wear can initiate also at small adhesive energy, provided that the maximum adhesive force between atoms is large. When the surface of the crystal is taken to be rough instead of flat, the effect of the interatomic potential function on friction and wear becomes smaller, as the atoms belonging to the roughness are weakly bound to the rest of the crystal and are easily dislodged with any of the force functions we used.
A comparison of the EAM-Finnis-Sinclair and the MEAM potential, two of the recently developed pot... more A comparison of the EAM-Finnis-Sinclair and the MEAM potential, two of the recently developed potentials to model NiTi, is carried out. The potentials are compared by studying the pseudo-elastic behavior in bulk NiTi for one specific crystallographic orientation. To this end we perform, for the first time, simulations where the transformation occurs not only under compressive but also under tensile loading along h1 0 0i B2 using both potentials. Results indicate that in both cases the MEAM potential captures the pseudo-elastic behavior more accurately. By using a lattice deformation model, it is demonstrated that the inaccurate transformation strains predicted by the EAM-Finnis-Sinclair potential are a direct consequence of its inability to predict experimental values of the lattice constants. Similarly, it is shown that the more precise values of the Young's modulus of the initial austenitic and the final martensitic phase estimated by the MEAM potential are the result of its ability to predict elastic constants more accurately than the EAM-Finnis-Sinclair potential. As a result, it is concluded that the MEAM potential is better suited to study the overall pseudo-elastic behavior in NiTi.
... In 1995, he came to the Delft University of Technology under the Erasmus Student Exchange Pro... more ... In 1995, he came to the Delft University of Technology under the Erasmus Student Exchange Program to work in the field of IC-compatible silicon fusion bonding. In 1996, he received the MSc degree in Electrical Engineering from the TU Chemnitz-Zwickau. ...
The small-scale topography of surfaces critically affects the contact area of solids and thus the... more The small-scale topography of surfaces critically affects the contact area of solids and thus the forces acting between them. Although this has long been known, only recent advances made it possible to reliably model interfacial forces and related quantities for surfaces with multiscale roughness. This article sketches both recent and traditional approaches to their mechanics, while addressing the relevance of nonlinearity and nonlocality arising in soft-and hard-matter contacts.
Pseudoelasticity in NiTi shape memory alloy single crystals depends on the loading direction. Her... more Pseudoelasticity in NiTi shape memory alloy single crystals depends on the loading direction. Here, we present a comprehensive study in which molecular dynamics simulations of austenitic bulk single crystals under straincontrolled tensile and compressive loading along the 〈 〉 〈 〉 1 1 0 , 1 1 1 , and 〈 〉 1 0 0 directions are performed, and the mechanical response of the crystals are contrasted. All simulations are performed using the MEAM interatomic potential proposed by Ko et al. (2015). The transformation strains and the Young's modulus of the initial austenitic and the final martensitic phases are compared with values obtained from the lattice deformation model and experimental results from the literature. Results show that depending on orientation the transformation occurs either through the formation of martensitic Lüders bands or through the transient formation of a multivariant martensite which, upon reorientation, becomes a dominant final single variant. Simulations are also performed to assess the orientation-dependent behavior of nano-wires subjected to bending, since the flexibility of the wires is orientation dependent.
ABSTRACT Direct metal nanoimprinting of a gold thin layer is studied by means of quasi-static mol... more ABSTRACT Direct metal nanoimprinting of a gold thin layer is studied by means of quasi-static molecular dynamics simulations. The aim of this study is to understand if it is possible to obtain a reproducible nanopattern with features of a few nanometers, that closely resembles the shape of the template. The majority of our simulations show an unexpected competition between crack formation and dislocation plasticity upon retraction of the template, which leads in some cases to an imprint and in other cases to a flat surface. These results are at odds with previous simulations of metal nanoimprinting, which always predicted formation of an imprint. The reason for this discrepancy lies in the much lower (and thus more realistic) imprinting velocity used in this work. The most interesting finding of this paper is that the competition between crack and dislocations for certain loading conditions and geometry of the crystals is driven by thermal fluctuations of the atomic velocities. Local events, namely atomic fluctuations and dislocation nucleation, determine the global mechanical response of the system, i.e. whether an imprint is obtained or not. The relevance of thermal fluctuations is confirmed by the fact that any of the simulations presented here, if repeated at 10 K, leads to a brittle material behavior.
ABSTRACT This paper addresses the feasibility of direct nanoimprinting and highlights the challen... more ABSTRACT This paper addresses the feasibility of direct nanoimprinting and highlights the challenges involved in this technique. Our study focuses on experimental work supported by dislocation dynamics simulations. A gold single crystal is imprinted by a tungsten indenter patterned with parallel lines of various spacings. Dedicated dislocation dynamics simulations give insight in the plastic deformation occurring into the crystal during imprinting. We find that good pattern transfer is achieved when the lines are sufficiently spaced such that dislocation activity can be effective in assisting deformation of the region underneath each line. Yet, the edges of the obtained imprints are not smooth, partly due to dislocation glide.
Modelling and Simulation in Materials Science and Engineering, Aug 1, 2017
Metals deform plastically at the asperity level when brought in contact with a counter body even ... more Metals deform plastically at the asperity level when brought in contact with a counter body even when the nominal contact pressure is small. Modeling the plasticity of solids with rough surfaces is challenging due to the multi-scale nature of surface roughness and the length-scale dependence of plasticity. While discretedislocation plasticity (DDP) simulations capture size-dependent plasticity by keeping track of the motion of individual dislocations, only simple two-dimensional surface geometries have so far been studied with DDP. The main computational bottleneck is the description of the elasticity-mediated interactions of dislocations with each other and with the prescribed boundary conditions. We address this issue by combining two-dimensional DDP [1] with Green's function molecular dynamics (GFMD) [2]. The resulting method allows for an efficient boundary-value-method based treatment of elasticity in the presence of dislocations. We demonstrate that our method captures plasticity quantitatively from single to many dislocations and that it scales more favorably with system size than conventional methods. We also derive the relevant Green's functions for elastic slabs of finite width allowing arbitrary boundary conditions on top and bottom surface to be simulated.
The friction behavior of atomically stepped metal surfaces under contact loading is studied using... more The friction behavior of atomically stepped metal surfaces under contact loading is studied using molecular dynamics simulations. While real rough metal surfaces involve roughness at multiple length scales, the focus of this paper is on understanding friction of the smallest scale of roughness: atomic steps. To this end, periodic stepped Al surfaces with different step geometry are brought into contact and sheared at room temperature. Contact stress that continuously tries to build up during loading, is released with fluctuating stress drops during sliding, according to the typical stick-slip behavior. Stress release occurs not only through local slip, but also by means of step motion. The steps move along the contact, concurrently resulting in normal migration of the contact. The direction of migration depends on the sign of the step, i.e., its orientation with respect to the shearing direction. If the steps are of equal sign, there is a net migration of the entire contact accompanied by significant vacancy generation at room temperature. The stick-slip behavior of the stepped contacts is found to have all the characteristic of a self-organized critical state, with statistics dictated by step density. For the studied step geometries, frictional sliding is found to involve significant atomic rearrangement through which the contact roughness is drastically changed. This leads for certain step configurations to a marked transition from jerky sliding motion to smooth sliding, making the final friction stress approximately similar to that of a flat contact.
Abstract Graphene is well known as a solid lubricant for nanoscale devices and is generally used ... more Abstract Graphene is well known as a solid lubricant for nanoscale devices and is generally used to decrease friction between flat surfaces. In this work, we investigate its performance as a lubricant for rough surfaces. To this end, the problem of a silicon tip sliding on a rough copper single crystal, bare or covered by a graphene layer, is addressed through molecular dynamics simulations. To simplify the analysis, the copper crystal is taken to be quasi-three dimensional, so that the roughness profile is constant along the short periodic dimension. Results show markedly different deformation mechanisms in copper, depending on whether the rough surface is bare, covered with a stretched graphene layer, or with a wrinkled graphene layer. The wrinkled layer appears to be the best solution to reduce friction.
Modelling and Simulation in Materials Science and Engineering, Mar 2, 2017
The Green's function molecular dynamics (GFMD) method for the simulation of incompressible solids... more The Green's function molecular dynamics (GFMD) method for the simulation of incompressible solids under normal loading is extended in several ways: Shear is added to the GFMD continuum formulation and Poisson numbers as well as the heights of the deformed body can now be chosen at will. In addition, we give the full stress tensor inside the deformed body. We validate our generalizations by comparing our analytical and GFMD results to calculations based on the finite-element method (FEM) and full molecular dynamics simulations. For the investigated systems we observe a significant speed-up of GFMD compared to FEM. This result indicates that GFMD is a promising candidate to treat boundary conditions in discrete-dislocationdynamics based descriptions of plasticity.
Although indentation of elastic bodies by self-affine rough indenters has been studied extensivel... more Although indentation of elastic bodies by self-affine rough indenters has been studied extensively, little attention has so far been devoted to plasticity. This is mostly because modeling plasticity as well as contact with a self-affine rough surface is computationally quite challenging. Here, we succeed in achieving this goal by using Green's function dislocation dynamics, which allows to describe the selfaffine rough surface using wavelengths spanning from 5 nm to 100 mm. The aim of this work is to gain understanding in how plastic deformation affects the contact area, contact pressure and hardness, gap profile and subsurface stresses, while the roughness of the indenter is changed. Plastic deformation is found to be more pronounced for indenters with larger root-mean-square height and/or Hurst exponent, and to be size dependent. The latter means that it is not possible to scale observables, as typically done in elastic contact problems. Also, at a given indentation depth (interference) the contact area is smaller than for the corresponding elastic contact problem, but gap closure is more pronounced. Contact hardness is found to be much larger than what reported by classical plasticity studies. Primarily, this is caused by limited dislocation availability, for which the stiffness of the deforming crystal is in between that of a linear elastic and an elastic-perfectly plastic material. When calculating hardness and nominal contact pressure, including very small wavelength in the description of the surface is not necessary, because below a given wavelength the subsurface stresses become invariant to a further decrease in true contact area. This is true for both elastic and plastic materials. Considering small wavelengths is instead required to capture accurately roughening and contact stress distribution.
Strain gradient effects are commonly modeled as the origin of the size dependence of material str... more Strain gradient effects are commonly modeled as the origin of the size dependence of material strength, such as the dependence of indentation hardness on contact depth and spherical indenter radius. However, studies on the microstructural comparisons of experiments and theories are limited. First, we have extended a strain gradient Mises-plasticity model to its crystal plasticity version and implemented a finite element method to simulate the load–displacement response and the lattice rotation field of Cu single crystals under spherical indentation. The strain gradient simulations demonstrate that the forming of distinct sectors of positive and negative angles in the lattice rotation field is governed primarily by the slip geometry and crystallographic orientations, depending only weakly on strain gradient effects, although hardness depends strongly on strain gradients. Second, the lattice rotation simulations are compared quantitatively with micron resolution, three-dimensional X-ray microscopy (3DXM) measurements of the lattice rotation fields under 100 mN force, 100 μm radius spherical indentations in 〈111〉, 〈110〉, and 〈001〉 oriented Cu single crystals. Third, noting the limitation of continuum strain gradient crystal plasticity models, two-dimensional discrete dislocation simulation results suggest that the hardness in the nanocontact regime is governed synergistically by a combination of strain gradients and source-limited plasticity. However, the lattice rotation field in the discrete dislocation simulations is found to be insensitive to these two factors but to depend critically on dislocation obstacle densities and strengths.
The oscillation of a graphene flake on a substrate with undulated surface is investigated by clas... more The oscillation of a graphene flake on a substrate with undulated surface is investigated by classical molecular dynamics simulation. The gradient in amplitude of the undulation is found to provide the driving force for the motion of the graphene flake, which slides on top of a graphene layer that well conforms to the substrate. The oscillatory motion of the flake can be well described by the equation of motion of a damped oscillator, with damping factor corresponding to the friction coefficient between the flake and the graphene layer on which it glides. When the amplitude gradient increases, the oscillation frequency increases as well. The shape of the graphene flake is found to have a strong influence on friction, as some geometries promote in-plane rotation. The results in the present study point to an alternative approach to transport or manipulation of nanosized objects.
Discrete dislocation plasticity simulations are carried out to investigate the static frictional ... more Discrete dislocation plasticity simulations are carried out to investigate the static frictional response of sinusoidal asperities with (sub)-microscale wavelength. The surfaces are first flattened and then sheared by a perfectly adhesive platen. Both bodies are explicitly modelled, and the external loading is applied on the top surface of the platen. Plastic deformation by dislocation glide is the only dissipation mechanism active. The tangential force obtained at the contact when displacing the platen horizontally first increases with applied displacement, then reaches a constant value. This constant is here taken to be the friction force. In agreement with several experiments and continuum simulation studies, the friction coefficient is found to decrease with the applied normal load. However, at odds with continuum simulations, the friction force is also found to decrease with the normal load. The decrease is caused by an increased availability of dislocations to initiate and sustain plastic flow during shearing. Again in contrast to continuum studies, the friction coefficient is found to vary stochastically across the contact surface, and to reach locally values up to several times the average friction coefficient. Moreover, the friction force and the friction coefficient are found to be size-dependent.
Atomistic simulations are performed to assess how the main characteristics of a pairwise interato... more Atomistic simulations are performed to assess how the main characteristics of a pairwise interatomic potential function can affect the occurrence of wear. A Morse-like potential is tailored in its attractive part such as to vary independently the cutoff radius and the maximum value of the attractive (adhesive) force. An ideal numerical experiment is then performed where the interaction between a metal crystal and a probe changes, while their material properties are not affected, to isolate the behavior of the interface. Force functions with larger adhesive force can loosely be interpreted as describing dry contacts while those with smaller adhesive force can be interpreted as describing lubricated contacts. Results demonstrate that the occurrence of wear is strongly dependent on the shape of the interatomic force field, and more specifically on the combination of maximum adhesive force and effective length of the interatomic attraction. Wear can initiate also at small adhesive energy, provided that the maximum adhesive force between atoms is large. When the surface of the crystal is taken to be rough instead of flat, the effect of the interatomic potential function on friction and wear becomes smaller, as the atoms belonging to the roughness are weakly bound to the rest of the crystal and are easily dislodged with any of the force functions we used.
A comparison of the EAM-Finnis-Sinclair and the MEAM potential, two of the recently developed pot... more A comparison of the EAM-Finnis-Sinclair and the MEAM potential, two of the recently developed potentials to model NiTi, is carried out. The potentials are compared by studying the pseudo-elastic behavior in bulk NiTi for one specific crystallographic orientation. To this end we perform, for the first time, simulations where the transformation occurs not only under compressive but also under tensile loading along h1 0 0i B2 using both potentials. Results indicate that in both cases the MEAM potential captures the pseudo-elastic behavior more accurately. By using a lattice deformation model, it is demonstrated that the inaccurate transformation strains predicted by the EAM-Finnis-Sinclair potential are a direct consequence of its inability to predict experimental values of the lattice constants. Similarly, it is shown that the more precise values of the Young's modulus of the initial austenitic and the final martensitic phase estimated by the MEAM potential are the result of its ability to predict elastic constants more accurately than the EAM-Finnis-Sinclair potential. As a result, it is concluded that the MEAM potential is better suited to study the overall pseudo-elastic behavior in NiTi.
... In 1995, he came to the Delft University of Technology under the Erasmus Student Exchange Pro... more ... In 1995, he came to the Delft University of Technology under the Erasmus Student Exchange Program to work in the field of IC-compatible silicon fusion bonding. In 1996, he received the MSc degree in Electrical Engineering from the TU Chemnitz-Zwickau. ...
The small-scale topography of surfaces critically affects the contact area of solids and thus the... more The small-scale topography of surfaces critically affects the contact area of solids and thus the forces acting between them. Although this has long been known, only recent advances made it possible to reliably model interfacial forces and related quantities for surfaces with multiscale roughness. This article sketches both recent and traditional approaches to their mechanics, while addressing the relevance of nonlinearity and nonlocality arising in soft-and hard-matter contacts.
Pseudoelasticity in NiTi shape memory alloy single crystals depends on the loading direction. Her... more Pseudoelasticity in NiTi shape memory alloy single crystals depends on the loading direction. Here, we present a comprehensive study in which molecular dynamics simulations of austenitic bulk single crystals under straincontrolled tensile and compressive loading along the 〈 〉 〈 〉 1 1 0 , 1 1 1 , and 〈 〉 1 0 0 directions are performed, and the mechanical response of the crystals are contrasted. All simulations are performed using the MEAM interatomic potential proposed by Ko et al. (2015). The transformation strains and the Young's modulus of the initial austenitic and the final martensitic phases are compared with values obtained from the lattice deformation model and experimental results from the literature. Results show that depending on orientation the transformation occurs either through the formation of martensitic Lüders bands or through the transient formation of a multivariant martensite which, upon reorientation, becomes a dominant final single variant. Simulations are also performed to assess the orientation-dependent behavior of nano-wires subjected to bending, since the flexibility of the wires is orientation dependent.
ABSTRACT Direct metal nanoimprinting of a gold thin layer is studied by means of quasi-static mol... more ABSTRACT Direct metal nanoimprinting of a gold thin layer is studied by means of quasi-static molecular dynamics simulations. The aim of this study is to understand if it is possible to obtain a reproducible nanopattern with features of a few nanometers, that closely resembles the shape of the template. The majority of our simulations show an unexpected competition between crack formation and dislocation plasticity upon retraction of the template, which leads in some cases to an imprint and in other cases to a flat surface. These results are at odds with previous simulations of metal nanoimprinting, which always predicted formation of an imprint. The reason for this discrepancy lies in the much lower (and thus more realistic) imprinting velocity used in this work. The most interesting finding of this paper is that the competition between crack and dislocations for certain loading conditions and geometry of the crystals is driven by thermal fluctuations of the atomic velocities. Local events, namely atomic fluctuations and dislocation nucleation, determine the global mechanical response of the system, i.e. whether an imprint is obtained or not. The relevance of thermal fluctuations is confirmed by the fact that any of the simulations presented here, if repeated at 10 K, leads to a brittle material behavior.
ABSTRACT This paper addresses the feasibility of direct nanoimprinting and highlights the challen... more ABSTRACT This paper addresses the feasibility of direct nanoimprinting and highlights the challenges involved in this technique. Our study focuses on experimental work supported by dislocation dynamics simulations. A gold single crystal is imprinted by a tungsten indenter patterned with parallel lines of various spacings. Dedicated dislocation dynamics simulations give insight in the plastic deformation occurring into the crystal during imprinting. We find that good pattern transfer is achieved when the lines are sufficiently spaced such that dislocation activity can be effective in assisting deformation of the region underneath each line. Yet, the edges of the obtained imprints are not smooth, partly due to dislocation glide.
Modelling and Simulation in Materials Science and Engineering, Aug 1, 2017
Metals deform plastically at the asperity level when brought in contact with a counter body even ... more Metals deform plastically at the asperity level when brought in contact with a counter body even when the nominal contact pressure is small. Modeling the plasticity of solids with rough surfaces is challenging due to the multi-scale nature of surface roughness and the length-scale dependence of plasticity. While discretedislocation plasticity (DDP) simulations capture size-dependent plasticity by keeping track of the motion of individual dislocations, only simple two-dimensional surface geometries have so far been studied with DDP. The main computational bottleneck is the description of the elasticity-mediated interactions of dislocations with each other and with the prescribed boundary conditions. We address this issue by combining two-dimensional DDP [1] with Green's function molecular dynamics (GFMD) [2]. The resulting method allows for an efficient boundary-value-method based treatment of elasticity in the presence of dislocations. We demonstrate that our method captures plasticity quantitatively from single to many dislocations and that it scales more favorably with system size than conventional methods. We also derive the relevant Green's functions for elastic slabs of finite width allowing arbitrary boundary conditions on top and bottom surface to be simulated.
The friction behavior of atomically stepped metal surfaces under contact loading is studied using... more The friction behavior of atomically stepped metal surfaces under contact loading is studied using molecular dynamics simulations. While real rough metal surfaces involve roughness at multiple length scales, the focus of this paper is on understanding friction of the smallest scale of roughness: atomic steps. To this end, periodic stepped Al surfaces with different step geometry are brought into contact and sheared at room temperature. Contact stress that continuously tries to build up during loading, is released with fluctuating stress drops during sliding, according to the typical stick-slip behavior. Stress release occurs not only through local slip, but also by means of step motion. The steps move along the contact, concurrently resulting in normal migration of the contact. The direction of migration depends on the sign of the step, i.e., its orientation with respect to the shearing direction. If the steps are of equal sign, there is a net migration of the entire contact accompanied by significant vacancy generation at room temperature. The stick-slip behavior of the stepped contacts is found to have all the characteristic of a self-organized critical state, with statistics dictated by step density. For the studied step geometries, frictional sliding is found to involve significant atomic rearrangement through which the contact roughness is drastically changed. This leads for certain step configurations to a marked transition from jerky sliding motion to smooth sliding, making the final friction stress approximately similar to that of a flat contact.
Abstract Graphene is well known as a solid lubricant for nanoscale devices and is generally used ... more Abstract Graphene is well known as a solid lubricant for nanoscale devices and is generally used to decrease friction between flat surfaces. In this work, we investigate its performance as a lubricant for rough surfaces. To this end, the problem of a silicon tip sliding on a rough copper single crystal, bare or covered by a graphene layer, is addressed through molecular dynamics simulations. To simplify the analysis, the copper crystal is taken to be quasi-three dimensional, so that the roughness profile is constant along the short periodic dimension. Results show markedly different deformation mechanisms in copper, depending on whether the rough surface is bare, covered with a stretched graphene layer, or with a wrinkled graphene layer. The wrinkled layer appears to be the best solution to reduce friction.
Modelling and Simulation in Materials Science and Engineering, Mar 2, 2017
The Green's function molecular dynamics (GFMD) method for the simulation of incompressible solids... more The Green's function molecular dynamics (GFMD) method for the simulation of incompressible solids under normal loading is extended in several ways: Shear is added to the GFMD continuum formulation and Poisson numbers as well as the heights of the deformed body can now be chosen at will. In addition, we give the full stress tensor inside the deformed body. We validate our generalizations by comparing our analytical and GFMD results to calculations based on the finite-element method (FEM) and full molecular dynamics simulations. For the investigated systems we observe a significant speed-up of GFMD compared to FEM. This result indicates that GFMD is a promising candidate to treat boundary conditions in discrete-dislocationdynamics based descriptions of plasticity.
Although indentation of elastic bodies by self-affine rough indenters has been studied extensivel... more Although indentation of elastic bodies by self-affine rough indenters has been studied extensively, little attention has so far been devoted to plasticity. This is mostly because modeling plasticity as well as contact with a self-affine rough surface is computationally quite challenging. Here, we succeed in achieving this goal by using Green's function dislocation dynamics, which allows to describe the selfaffine rough surface using wavelengths spanning from 5 nm to 100 mm. The aim of this work is to gain understanding in how plastic deformation affects the contact area, contact pressure and hardness, gap profile and subsurface stresses, while the roughness of the indenter is changed. Plastic deformation is found to be more pronounced for indenters with larger root-mean-square height and/or Hurst exponent, and to be size dependent. The latter means that it is not possible to scale observables, as typically done in elastic contact problems. Also, at a given indentation depth (interference) the contact area is smaller than for the corresponding elastic contact problem, but gap closure is more pronounced. Contact hardness is found to be much larger than what reported by classical plasticity studies. Primarily, this is caused by limited dislocation availability, for which the stiffness of the deforming crystal is in between that of a linear elastic and an elastic-perfectly plastic material. When calculating hardness and nominal contact pressure, including very small wavelength in the description of the surface is not necessary, because below a given wavelength the subsurface stresses become invariant to a further decrease in true contact area. This is true for both elastic and plastic materials. Considering small wavelengths is instead required to capture accurately roughening and contact stress distribution.
Strain gradient effects are commonly modeled as the origin of the size dependence of material str... more Strain gradient effects are commonly modeled as the origin of the size dependence of material strength, such as the dependence of indentation hardness on contact depth and spherical indenter radius. However, studies on the microstructural comparisons of experiments and theories are limited. First, we have extended a strain gradient Mises-plasticity model to its crystal plasticity version and implemented a finite element method to simulate the load–displacement response and the lattice rotation field of Cu single crystals under spherical indentation. The strain gradient simulations demonstrate that the forming of distinct sectors of positive and negative angles in the lattice rotation field is governed primarily by the slip geometry and crystallographic orientations, depending only weakly on strain gradient effects, although hardness depends strongly on strain gradients. Second, the lattice rotation simulations are compared quantitatively with micron resolution, three-dimensional X-ray microscopy (3DXM) measurements of the lattice rotation fields under 100 mN force, 100 μm radius spherical indentations in 〈111〉, 〈110〉, and 〈001〉 oriented Cu single crystals. Third, noting the limitation of continuum strain gradient crystal plasticity models, two-dimensional discrete dislocation simulation results suggest that the hardness in the nanocontact regime is governed synergistically by a combination of strain gradients and source-limited plasticity. However, the lattice rotation field in the discrete dislocation simulations is found to be insensitive to these two factors but to depend critically on dislocation obstacle densities and strengths.
The oscillation of a graphene flake on a substrate with undulated surface is investigated by clas... more The oscillation of a graphene flake on a substrate with undulated surface is investigated by classical molecular dynamics simulation. The gradient in amplitude of the undulation is found to provide the driving force for the motion of the graphene flake, which slides on top of a graphene layer that well conforms to the substrate. The oscillatory motion of the flake can be well described by the equation of motion of a damped oscillator, with damping factor corresponding to the friction coefficient between the flake and the graphene layer on which it glides. When the amplitude gradient increases, the oscillation frequency increases as well. The shape of the graphene flake is found to have a strong influence on friction, as some geometries promote in-plane rotation. The results in the present study point to an alternative approach to transport or manipulation of nanosized objects.
Discrete dislocation plasticity simulations are carried out to investigate the static frictional ... more Discrete dislocation plasticity simulations are carried out to investigate the static frictional response of sinusoidal asperities with (sub)-microscale wavelength. The surfaces are first flattened and then sheared by a perfectly adhesive platen. Both bodies are explicitly modelled, and the external loading is applied on the top surface of the platen. Plastic deformation by dislocation glide is the only dissipation mechanism active. The tangential force obtained at the contact when displacing the platen horizontally first increases with applied displacement, then reaches a constant value. This constant is here taken to be the friction force. In agreement with several experiments and continuum simulation studies, the friction coefficient is found to decrease with the applied normal load. However, at odds with continuum simulations, the friction force is also found to decrease with the normal load. The decrease is caused by an increased availability of dislocations to initiate and sustain plastic flow during shearing. Again in contrast to continuum studies, the friction coefficient is found to vary stochastically across the contact surface, and to reach locally values up to several times the average friction coefficient. Moreover, the friction force and the friction coefficient are found to be size-dependent.
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Papers by Lucia Nicola