On Calculation of Thermal Conductivity from Einstein Relation in Equilibrium MD
作者： Justin B. Haskins , Tahir Çağın , Alper Kinaci
DOI: 10.1063/1.4731450
关键词:
摘要: In equilibrium molecular dynamics, Einstein relation can be used to calculate the thermal conductivity. This method is equivalent Green-Kubo and it does not require a derivation of an analytical form for heat current. However, commonly as relationship. Its wide use hindered by lack proper definition integrated current (energy moment) under periodic boundary conditions. this paper, we developed appropriate conductivity solids We applied solid argon silicon based systems; compared contrasted with approach.
arxiv.org
128.84.21.199参考文章(46)
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