Journal Articles by Haifei Zhan
Based on the non-equilibrium molecular dynamics simulations, we have studied the thermal conducti... more Based on the non-equilibrium molecular dynamics simulations, we have studied the thermal conductivities of a novel ultra-thin one-dimensional carbon nanomaterial e diamond nanothread (DNT). Unlike single-wall carbon nanotube (CNT), the existence of the Stone-Wales (SW) transformations in DNT endows it with richer thermal transport characteristics. There is a transition from wave-dominated to particle-dominated transport region, which depends on the length of poly-benzene rings. However, independent of the transport region, strong length dependence in thermal conductivity is observed in DNTs with different lengths of poly-benzene ring. The distinctive SW characteristic in DNT provides more to tune the thermal conductivity not found in the homogeneous structure of CNT. Therefore, DNT is an ideal platform to investigate various thermal transport mechanisms at the nanoscale. Its high tunability raises the potential to design DNTs for different applications, such as thermal connection and temperature management.
RSC Advances, May 19, 2015
Advances in nanomaterials/nanostructures offer the possibility of fabricating multifunctional mat... more Advances in nanomaterials/nanostructures offer the possibility of fabricating multifunctional materials for use in engineering applications. Carbon nanotube (CNT)-based nanostructures are a representative building block for these multifunctional materials. Based on a series of in silico studies, we investigated the possibility of tuning the thermal conductivity of a three-dimensional CNT-based nanostructure: a single-walled CNT-based super-nanotube. The thermal conductivity of the super-nanotubes was shown to vary with different connecting carbon rings and super-nanotubes with longer constituent single-walled CNTs and larger diameters had a smaller thermal conductivity. The inverse of the thermal conductivity of the super-nanotubes showed a good linear relationship with the inverse of the length. The thermal conductivity was approximately proportional to the inverse of the temperature, but was insensitive to the axial strain as a result of the Poisson ratio. These results provide a fundamental understanding of the thermal conductivity of the super-nanotubes and will guide their future design/fabrication and engineering applications.
Journal of Applied Physics, Jun 18, 2012
Based on the molecular dynamics (MD) simulation and the classical Euler-Bernoulli beam theory, a ... more Based on the molecular dynamics (MD) simulation and the classical Euler-Bernoulli beam theory, a fundamental study of the vibrational performance of the Ag nanowire (NW) is carried out. A comprehensive analysis of the quality (Q)-factor, natural frequency, beat vibration, as well as high vibration mode is presented. Two excitation approaches, i.e., velocity excitation and displacement excitation, have been successfully implemented to achieve the vibration of NWs. Upon these two
kinds of excitations, consistent results are obtained, i.e., the increase of the initial excitation amplitude will lead to a decrease to the Q-factor, and moderate plastic deformation could increase the first natural frequency. Meanwhile, the beat vibration driven by a single relatively large excitation or two uniform excitations in both two lateral directions is observed. It is concluded that the nonlinear changing trend of external energy magnitude does not necessarily mean a nonconstant
Q-factor. In particular, the first order natural frequency of the Ag NW is observed to decrease with the increase of temperature. Furthermore, comparing with the predictions by Euler-Bernoulli beam theory, the MD simulation provides a larger and smaller first vibration frequencies for the clamped-clamped and clamped-free thin Ag NWs, respectively. Additionally, for thin NWs, the first order natural frequency exhibits a parabolic relationship with the excitation magnitudes. The frequencies of the higher vibration modes tend to be low in comparison to Euler-Bernoulli beam theory predictions. A combined initial excitation is proposed which is capable to drive the NW under a multi-mode vibration and arrows the coexistence of all the following low vibration modes. This work sheds lights on the better understanding of the mechanical properties of NWs and benefits the increasing utilities of NWs in diverse nano-electronic devices.
RSC Advances, Oct 24, 2014
We report on the mechanical properties of sodium titanate nanowires (Na2Ti3O7 NW) through a combi... more We report on the mechanical properties of sodium titanate nanowires (Na2Ti3O7 NW) through a combination of bending experiments and analysis of the experimental data using modified beam theories. Na2Ti3O7 NWs with lateral dimensions ranging from 20-700 nm were synthesized by a hydrothermal approach. Selected Na2Ti3O7 NWs were manipulated to be supported over a hole drilled using a focused ion beam (FIB) in an indium tin oxide substrate. After welding the nanowire to edges of the hole, a series of bending tests was performed. It was observed that the Na2Ti3O7 NW exhibits a brittle behavior, and a nonlinear elastic deformation was observed before failure. By using the modified Euler-Bernoulli beam theory, such nonlinear elastic deformation is found to originate from a combination of surface effects and axial elongation (arising from the bending deformation). At small deformations, its effective Young’s modulus was found to be independent of the wire length, and ranges from 21.4 GPa to 45.5 GPa, with an average value of 33±7 GPa (for approximately 15 samples). The yield strength of the Na2Ti3O7 NW is measured at 2.7±0.7GPa.
Journal of Physics Chemistry: C, Jan 4, 2015
Through larger-scale molecular dynamics simulations, we investigated the impacts from vacancy-ini... more Through larger-scale molecular dynamics simulations, we investigated the impacts from vacancy-initiated linkages on the thermal conductivity of bi-layer graphene sheets (of size L×W=24.5 nm 3.7 nm). Three different interlayer linkages, including divacancy bridging, “spiro” interstitial bridging and Frenkel pair defects, are considered. It is found that the presence of interlayer linkages induces a significant degradation in the thermal conductivity of the bi-layer graphene sheet. The degradation is strongly dependent on the interlayer linkage type, concentration and location. More importantly, the linkages that contain vacancies lead to more severe suppression of the thermal conductivity, in agreement with theoretical predictions that vacancies induce strong phonon scattering. Our finding provides useful guidelines for the application of multi-layer graphene sheets in practical thermal management.
Applied Physics Letters, Oct 15, 2014
We reported the thermal conductivity of the two-dimensional carbon nanotube (CNT)-based architect... more We reported the thermal conductivity of the two-dimensional carbon nanotube (CNT)-based architecture, which can be constructed through welding of single-wall CNTs by electron beam. Using large-scale nonequilibrium molecular dynamics simulations, the thermal conductivity is found to vary with different junction types due to their different phonon scatterings at the junction. The strong length and strain dependence of the thermal conductivity suggests an effective avenue to tune the thermal transport properties of the CNT-based architecture, benefiting the design of nanoscale thermal rectifiers or phonon engineering.
Nanoscale, Sep 5, 2012
The elastic properties of 1D nanostructures such as nanowires are often measured experimentally t... more The elastic properties of 1D nanostructures such as nanowires are often measured experimentally through actuation of nanowires at their resonance frequency, and then relating the resonance frequency to the elastic stiffness using the elementary beam theory. In the present work, we utilize large scale molecular dynamics simulations to report a novel beat phenomenon in [110] oriented Ag nanowires. The beat phenomenon is found to arise from the asymmetry of the lattice spacing in the orthogonal elementary directions of [110] nanowires, i.e. the [[1 with combining macron]10] and [001] directions, which results in two different principal moments of inertia. Because of this, actuations imposed along any other direction are found to decompose into two orthogonal vibrational components based on the actuation angle relative to these two elementary directions, with this phenomenon being generalizable to 〈110〉 FCC nanowires of different materials (Cu, Au, Ni, Pd and Pt). The beat phenomenon is explained using a discrete moment of inertia model based on the hard sphere assumption; the model is utilized to show that surface effects enhance the beat phenomenon, while effects are reduced with increasing nanowire cross-sectional size or aspect ratio. Most importantly, due to the existence of the beat phenomena, we demonstrate that in resonance experiments only a single frequency component is expected to be observed, particularly when the damping ratio is relatively large or very small. Furthermore, for a large range of actuation angles, the lower frequency is more likely to be detected than the higher one, which implies that experimental predictions of the Young's modulus obtained from resonance may in fact be under-predictions. The present study therefore has significant implications for experimental interpretations of the Young's modulus as obtained via resonance testing.
Carbon, May 24, 2014
We report the study of the thermal transport management of monolayer graphene allotrope nanoribbo... more We report the study of the thermal transport management of monolayer graphene allotrope nanoribbons (size $20 · 4 nm 2 ) by the modulation of their structures via molecular dynamics simulations. The thermal conductivity of graphyne (GY)-like geometries is observed to decrease monotonously with increasing number of acetylenic linkages between adjacent hexagons. Strikingly, by incorporating those GY or GY-like structures, the thermal performance of graphene can be effectively engineered. The resulting hetero-junctions possess a sharp local temperature jump at the interface, and show a much lower effective thermal conductivity due to the enhanced phonon-phonon scattering. More importantly, by controlling the percentage, type and distribution pattern of the GY or GY-like structures, the hetero-junctions are found to exhibit tunable thermal transport properties (including the effective thermal conductivity, interfacial thermal resistance and rectification). This study provides a heuristic guideline to manipulate the thermal properties of 2D carbon networks, ideal for application in thermoelectric devices with strongly suppressed thermal conductivity.
Journal of Physics D: Applied Physics, Dec 3, 2013
Faulted stacking layers are ubiquitously observed during the crystal growth of semiconducting nan... more Faulted stacking layers are ubiquitously observed during the crystal growth of semiconducting nanowires (NWs). In this paper, we employ the reverse non-equilibrium molecular dynamics simulation to elucidate the effect of various faulted stacking layers on the thermal conductivity (TC) of silicon (Si) NWs. We find that the stacking faults can greatly reduce the TC of the Si NW. Among the different stacking faults that are parallel to the NW's axis, the 9R polytype structure, the intrinsic and extrinsic stacking faults (iSFs and eSFs) exert more pronounced effects in the reduction of TC than the twin boundary (TB). However, for the perpendicularly aligned faulted stacking layers, the eSFs and 9R polytype structures are observed to induce a larger reduction to the TC of the NW than the TB and iSFs. For all considered NWs, the TC does not show a strong relation with the increasing number of faulted stacking layers. Our studies suggest the possibility of tuning the thermal properties of Si NWs by altering the crystal structure via the different faulted stacking layers.
Conference Papers by Haifei Zhan
The proceedings of the International Conference on Computational Methods
The excellent multi-functional properties of carbon nanotube (CNT) and graphene have enabled them... more The excellent multi-functional properties of carbon nanotube (CNT) and graphene have enabled them as appealing building blocks to construct 3D carbon-based nanomaterials or nanostructures. The recently reported graphene nanotube hybrid structure (GNHS) is one of the representatives of such nanostructures. This work investigated the relationships between the mechanical properties of the GNHS and its structure basing on large-scale molecular dynamics simulations. It is found that increasing the length of the constituent CNTs, the GNHS will have a higher Young’s modulus and yield strength. Whereas, no strong correlation is found between the number of graphene layers and Young’s modulus and yield strength, though more graphene layers intends to lead to a higher yield strain. In the meanwhile, the presences of multi-wall CNTs are found to greatly strengthen the hybrid structure. Generally, the hybrid structures exhibit a brittle behavior and the failure initiates from the connecting regions between CNT and graphene. More interestingly, affluent formations of monoatomic chains and rings are found at the fracture region. This study provides an in-depth understanding of the mechanical performance of the GNHSs while varying their structures, which will shed lights on the design and also the applications of the carbon-based nanostructures.
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Journal Articles by Haifei Zhan
kinds of excitations, consistent results are obtained, i.e., the increase of the initial excitation amplitude will lead to a decrease to the Q-factor, and moderate plastic deformation could increase the first natural frequency. Meanwhile, the beat vibration driven by a single relatively large excitation or two uniform excitations in both two lateral directions is observed. It is concluded that the nonlinear changing trend of external energy magnitude does not necessarily mean a nonconstant
Q-factor. In particular, the first order natural frequency of the Ag NW is observed to decrease with the increase of temperature. Furthermore, comparing with the predictions by Euler-Bernoulli beam theory, the MD simulation provides a larger and smaller first vibration frequencies for the clamped-clamped and clamped-free thin Ag NWs, respectively. Additionally, for thin NWs, the first order natural frequency exhibits a parabolic relationship with the excitation magnitudes. The frequencies of the higher vibration modes tend to be low in comparison to Euler-Bernoulli beam theory predictions. A combined initial excitation is proposed which is capable to drive the NW under a multi-mode vibration and arrows the coexistence of all the following low vibration modes. This work sheds lights on the better understanding of the mechanical properties of NWs and benefits the increasing utilities of NWs in diverse nano-electronic devices.
Conference Papers by Haifei Zhan
kinds of excitations, consistent results are obtained, i.e., the increase of the initial excitation amplitude will lead to a decrease to the Q-factor, and moderate plastic deformation could increase the first natural frequency. Meanwhile, the beat vibration driven by a single relatively large excitation or two uniform excitations in both two lateral directions is observed. It is concluded that the nonlinear changing trend of external energy magnitude does not necessarily mean a nonconstant
Q-factor. In particular, the first order natural frequency of the Ag NW is observed to decrease with the increase of temperature. Furthermore, comparing with the predictions by Euler-Bernoulli beam theory, the MD simulation provides a larger and smaller first vibration frequencies for the clamped-clamped and clamped-free thin Ag NWs, respectively. Additionally, for thin NWs, the first order natural frequency exhibits a parabolic relationship with the excitation magnitudes. The frequencies of the higher vibration modes tend to be low in comparison to Euler-Bernoulli beam theory predictions. A combined initial excitation is proposed which is capable to drive the NW under a multi-mode vibration and arrows the coexistence of all the following low vibration modes. This work sheds lights on the better understanding of the mechanical properties of NWs and benefits the increasing utilities of NWs in diverse nano-electronic devices.