NEMD calculations are employed for the thermal conductivity of single crystal carbon and germanium films in normal direction.
采用非平衡分子动力学(NEMD)方法分别模拟碳和锗纳米薄膜的法向热导率。
The surface relaxation and reconstruction are reproduced in the NEMD computational approach, which leads to the increase of system energy during simulation.
晶体的表面弛豫和表面重构现象导致了MD模拟中体系总内能的升高。
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