Force and heat current formulas for many-body potentials in molecular dynamics simulations with applications to thermal conductivity calculations

Fan, Zheyong; Pereira, Luiz Felipe C.; Wang, Hui‐Qiong; Zheng, Jin‐Cheng; Donadio, Davide; Harju, Ari

doi:10.1103/physrevb.92.094301

Cited by 230 publications

(199 citation statements)

References 51 publications

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“…The simulation cell size is about 25 nm × 25 nm (24 000 atoms), which has been shown to be large enough to eliminate finite-size effects [17,34,40] in the Green-Kubo method.…”

Section: Emd Resultsmentioning

confidence: 99%

“…For many-body potentials, the calculation of the microscopic heat current is a highly nontrivial task [36][37][38][39]. Recently, a well-defined expression valid for a general classical many-body potential has been derived as [40] …”

Section: A Green-kubo Methodsmentioning

confidence: 99%

“…Following a procedure similar to that in Ref. [40], the rate of energy increase of particle i can be derived as…”

Section: B Nonequilibrium Molecular Dynamics Methodsmentioning

confidence: 99%

“…We performed all the MD simulations using graphics processing units molecular dynamics (GPUMD) [40,46,47], an MD code which attains high performance on graphics processing units. To model the interactions between the carbon atoms, we use the Tersoff potential [48] with optimized parameters for graphene [49].…”

Section: Details Of the Molecular Dynamics Simulationsmentioning

confidence: 99%

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Thermal conductivity decomposition in two-dimensional materials: Application to graphene

et al. 2017

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Two-dimensional materials have unusual phonon spectra due to the presence of flexural (out-of-plane) modes. Although molecular dynamics simulations have been extensively used to study heat transport in such materials, conventional formalisms treat the phonon dynamics isotropically. Here, we decompose the microscopic heat current in atomistic simulations into in-plane and out-of-plane components, corresponding to in-plane and outof-plane phonon dynamics, respectively. This decomposition allows for direct computation of the corresponding thermal conductivity components in two-dimensional materials. We apply this decomposition to study heat transport in suspended graphene, using both equilibrium and nonequilibrium molecular dynamics simulations. We show that the flexural component is responsible for about two-thirds of the total thermal conductivity in unstrained graphene, and the acoustic flexural component is responsible for the logarithmic divergence of the conductivity when a sufficiently large tensile strain is applied.

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“…The simulation cell size is about 25 nm × 25 nm (24 000 atoms), which has been shown to be large enough to eliminate finite-size effects [17,34,40] in the Green-Kubo method.…”

Section: Emd Resultsmentioning

confidence: 99%

Section: A Green-kubo Methodsmentioning

confidence: 99%

“…Following a procedure similar to that in Ref. [40], the rate of energy increase of particle i can be derived as…”

Section: B Nonequilibrium Molecular Dynamics Methodsmentioning

confidence: 99%

Section: Details Of the Molecular Dynamics Simulationsmentioning

confidence: 99%

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Thermal conductivity decomposition in two-dimensional materials: Application to graphene

et al. 2017

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“…Interaction between carbon atoms are modeled by the Tersoff empirical potential with parameters optimized for graphene and carbon nanotubes 15,16 . This optimized Tersoff potential had been shown to appropriately reproduce phonon dispersions of graphene, and has been employed in several studies involving thermal transport 12,[17][18][19][20][21][22][23] and mechanical properties [23][24][25] of graphene and graphene-like materials. In order to verify the accuracy of the optimized Tersoff potential in describing the atomic bonding structure of phagraphene we calculated its phonon dispersions via the lattice dynamics software GULP 26,27 .…”

Section: Molecular Dynamics Modelingmentioning

confidence: 99%

Anisotropic thermal conductivity and mechanical properties of phagraphene: a molecular dynamics study

et al. 2016

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Phagraphene is a novel 2D carbon allotrope with interesting electronic properties which has been recently theoretically proposed. Phagraphene is similar to a defective graphene structure with an arrangement of pentagonal, heptagonal and hexagonal rings. In this study we investigate thermal conductivity and mechanical properties of phagraphene using molecular dynamics simulations. Using the non-equilibrium molecular dynamics method, we found the thermal conductivity of phagraphene to be anisotropic, with room temperature values of 218 ± 20 W/m-K along the armchair direction and 285 ± 29 W/m-K along the zigzag direction. Both values are one order of magnitude smaller than pristine graphene. Analysis of phonon group velocities also shows a significant reduction in this quantity for phagraphene in comparison to graphene. By performing uniaxial tensile simulations, we studied the deformation process and mechanical response of phagraphene. We found that phagraphene exhibits a remarkable high tensile strength around 85 ± 2 GPa, whereas its elastic modulus is also anisotropic along in-plane directions, with values of 870 ± 15 GPa and 800 ± 14 GPa for armchair and zigzag directions respectively. The lower thermal conductivity of phagraphene along with its predicted electronic properties suggests that it could be a better candidate than graphene in future carbon-based thermoelectric devices.

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Efficient Calculation of the Lattice Thermal Conductivity by Atomistic Simulations with Ab Initio Accuracy

Brorsson

Hashemi

Fan

et al. 2021

Advcd Theory and Sims

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High‐order force constant expansions can provide accurate representations of the potential energy surface relevant to vibrational motion. They can be efficiently parametrized using quantum mechanical calculations and subsequently sampled at a fraction of the cost of the underlying reference calculations. Here, force constant expansions are combined via the hiphive package with GPU‐accelerated molecular dynamics simulations via the GPUMD package to obtain an accurate, transferable, and efficient approach for sampling the dynamical properties of materials. The performance of this methodology is demonstrated by applying it both to materials with very low thermal conductivity (Ba8Ga16Ge30, SnSe) and a material with a relatively high lattice thermal conductivity (monolayer‐MoS2). These cases cover both situations with weak (monolayer‐MoS2, SnSe) and strong (Ba8Ga16Ge30) pho renormalization. The simulations also enable to access complementary information such as the spectral thermal conductivity, which allows to discriminate the contribution by different phonon modes while accounting for scattering to all orders. The software packages described here are made available to the scientific community as free and open‐source software in order to encourage the more widespread use of these techniques as well as their evolution through continuous and collaborative development.

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Force and heat current formulas for many-body potentials in molecular dynamics simulations with applications to thermal conductivity calculations

Cited by 230 publications

References 51 publications

Thermal conductivity decomposition in two-dimensional materials: Application to graphene

Thermal conductivity decomposition in two-dimensional materials: Application to graphene

Anisotropic thermal conductivity and mechanical properties of phagraphene: a molecular dynamics study

Efficient Calculation of the Lattice Thermal Conductivity by Atomistic Simulations with Ab Initio Accuracy

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