| 硅的平衡态分子动力学模拟 |
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| 引用本文： | 王丽梅,曾新吾. 硅的平衡态分子动力学模拟[J]. 计算机与应用化学, 2008, 25(5) |
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| 作者姓名： | 王丽梅 曾新吾 |
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| 作者单位： | 国防科技大学理学院,湖南,长沙,410073;国防科技大学光电科学与工程学院,湖南,长沙,410073 |
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| 基金项目： | 国家高技术研究发展计划(863计划)重点实验室基金 |
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| 摘 要： | 平衡态分子动力学模拟是研究既定系统向所期望的平衡态演化的一种方法,不仅可预测平衡态的各种性质,还为动力学加载过程提供合理的初始条件.本文主要研究Free、NVT、NVE平衡态分子动力学模拟中系统宏观量的演化过程;并讨论如何根据不同的初始条件,选择恰当的平衡态模拟方法.
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| 关 键 词： | 硅 SW势 分子动力学模拟 |
Equilibrium molecular dynamics simulations of silicon |
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| Wang Limei,Zeng Xinwu. Equilibrium molecular dynamics simulations of silicon[J]. Computers and Applied Chemistry, 2008, 25(5) |
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| Authors: | Wang Limei Zeng Xinwu |
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| Abstract: | Equilibrium MD simulation is a method to investigate the evolution of an initial system into an expected equilibrium state.It can not only predict properties of equilibrium states but supply reasonable initial conditions for various dynamic processes.In this the- sis,evolutions of macro-variables in Free,NVT and NVE MD simulations were studied and equilibrium MD simulation was consid- ered to be necessary before ultrafast dynamic processes.Principles of choosing the appropriate equilibrium MD method according to dif- ferent requirements were also discussed.As an example,NVT molecular dynamics simulation was used to study the surface change of incised silicon at 300K. |
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| Keywords: | silicon SW potential molecular dynamics simulation(MD simulation) |
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