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Heat Jet Approach for Atomic Simulations at Finite Temperature

Published online by Cambridge University Press:  23 November 2015

Shaoqiang Tang  and
Baiyili Liu
Shaoqiang Tang*
Affiliation:
HEDPS, CAPT, and LTCS, College of Engineering, Peking University, Beijing 100871, P.R. China
Baiyili Liu
Affiliation:
HEDPS, CAPT, and LTCS, College of Engineering, Peking University, Beijing 100871, P.R. China
*
*Corresponding author. Email addresses:, [email protected](S. Tang), [email protected](B. Liu)
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Abstract

In this paper, we propose a heat jet approach for atomic simulations at finite temperature. Thermal fluctuations are injected into an atomic subsystem from its boundaries, without modifying the governing equations for the interior domain. More precisely, we design a two way local boundary condition, and take the incoming part of a phonon representation for thermal fluctuation input. In this way, nonthermal wave propagation simulations are effectively performed at finite temperature. We further apply this approach to nonlinear chains with the Morse potential. Chains with model parameters fitted to carbon and gold are simulated at room temperature with fidelity.

Keywords

Heat jetthermostatatomic simulationsfinite temperature
Type
Research Article
Information
Communications in Computational Physics , Volume 18 , Issue 5 , November 2015 , pp. 1445 - 1460
Copyright
Copyright © Global-Science Press 2015 

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References

[1]Jiang, H., Huang, Y. and Hwang, K.C., A finite-temperature continuum theory based on interatomic potentials, Trans. ASME, 127 (2005), 408–416.Google Scholar
[2]Liu, W.K., Karpov, E.G. and Park, H.S., Nano Mechanics and Materials: Theory, Multi-Scale Methods and Applications. Wiley: New York, 2006.Google Scholar
[3]Dupuy, L., Tadmor, E.B., Miller, R.E. and Phillips, R., Finite temperature quasicontinuum: molecular dynamics without all the atoms, Phys. Rev. Lett., 95(2005), 060202.Google Scholar
[4]Li, X. and W. E., , Multiscale modeling of the dynamics of solids at finite temperature, J. Mech. Phys. Solids, 53(2005),1650–1685.Google Scholar
[5]Liu, X. and Li, S., Nonequilibrium multiscale computational model, J. Chem. Phys., 126(2007), 124105.Google Scholar
[6]Mathew, N., Picu, R.C. and Bloomfield, M., Concurrent coupling of atomistic and continuum models at finite temperature. Comput, Methods Appl. Mech. Engrg., 200(2011),765–773.Google Scholar
[7]Xiang, M.Z., Cui, J.Z., Li, B.W. and Tian, X., Atomic-continuum coupled model for thermomechanical behavior of materials in micro-nano scales, Sci. China-Phys. Mech. Astron., 55(2012),1125–1137.Google Scholar
[8]Lepri, S., Livi, R. and Politi, A., Thermal conduction in classical low-dimensional lattices. Physics Reports, 377(2003), 1–80.Google Scholar
[9]Berendsen, H.J.C., Postma, J.P.M., van Gunsteren, W.F., DiHola, A. and Haak, J.R., Molecular dynamics with coupling to an external bath, J. Chem. Phys., 81(1984),3684–3690.Google Scholar
[10]Anderson, H.C., Molecular dynamics simulation at constant pressure and/or temperature, J. Chem. Phys., 72(1980), 2384–2393.Google Scholar
[11]Bussi, G. and Parrinello, M., Accurate sampling using Langevin dynamics, Phys. Rev. E., 75(2007), 056707.Google Scholar
[12]Hoover, W.G., Canonical dynamics: equilibrium phase-space distributions, Phys. Rev. A., 31(1985), 1695–1697.Google Scholar
[13]Nosé, S., A unified formulation of the constant temperature molecular dynamics methods, J. Chem. Phys., 81(1984), 511–519.Google Scholar
[14]Karpov, E.G., Park, H.S. and Liu, W.K., A phonon heat bath approach for the atomistic and multiscale simulation of solids, Int. J. Numer. Meth. Eng., 70(2007), 351–378.CrossRefGoogle Scholar
[15]Tang, S., Liu, W.K., Karpov, E. and Hou, T.Y., Bridging atomistic/continuum scales in solids with moving dislocations, Chin. Phys. Lett., 24(2007), 161–164.Google Scholar
[16]Karpov, E.G., Wagner, G.J. and Liu, W.K., A Green's function approach to deriving non-reflecting boundary conditions in molecular dynamics simulations, Int. J. Numer. Methods Engrg., 62(2005), 1250–1262.Google Scholar
[17]Farrell, D.E., Karpov, E.G. and Liu, W.K., Algorithms for bridging scale method parameters, Comput. Mech., 40(2007), 965–978.Google Scholar
[18]Tang, S., A two-way interfacial condition for lattice simulations, Adv. Appl. Math. Mech., 2(2010), 45–55.Google Scholar
[19]Wang, X. and Tang, S., Matching boundary conditions for lattice dynamics, Int. J. Numer. Methods Eng., 93(2013), 1255–1285.Google Scholar
[20]Tang, S. and Ji, S., Stability of atomic simulations with matching boundary conditions, Adv. Appl. Math. Mech., 6(2014), 539–551.CrossRefGoogle Scholar
[21]Born, M. and Huang, K., Dynamical Theory of Crystal Lattices, Clarendon: Oxford, 1954.Google Scholar
[22]Belytschko, T., Xiao, S.P., Schatz, G.C. and Ruoff, R.S., Atomistic simulations of nanotube fracture, Phys. Rev. B., 65(2002), 235430.CrossRefGoogle Scholar
[23]Tang, Q.H. and Wang, T.C., Lattice wave theory of molecular dynamics, Sci. China-Phys. Mech. Astron., 41(2011), 214–220.Google Scholar
[24]Fang, M., Tang, S., Li, Z. and Wang, X., Artificial boundary conditions for atomic simulations of Face-Centered-Cubic lattice, Comput. Mech., 50(2012), 645–655.CrossRefGoogle Scholar
[25]Tang, S., A finite difference approach with velocity interfacial conditions for multiscale computations of crystalline solids, J. Comput. Phys., 227(2008), 4038–4062.Google Scholar