The Kapitza resistance across grain boundary by molecular dynamics simulation

Nonequilibrium molecular dynamics (NEMD) simulations are performed to calculate thermal boundary resistance that arises from heat flow across Si grain boundary. The environment-dependent interatomic potential (EDIP) on crystal silicon is adopted as a model system. The issues are related to nonlinear response, local thermal equilibrium, and statistical averaging. The tilt grain boundaries 5 and 13 are simulated, and the values of thermal boundary resistance by nonequilibrium molecular dynamics are compared with those by Maiti et al. (Solid State Communications, vol. 102, 1997). Using the disperse relation of EDIP potential, an average transmission coefficient of thermal conductivity across boundary is calculated.