纳米晶体弹性模量的模拟研究

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基金项目: 天津市自然科学基金

Simulation and Study of the Modulus of Elasticity of Nanocrystalline Materials

摘要: 通过分子动力学(MD)方法模拟纳米晶体(1～3nm)的结构,并对模拟的结果进行了X射线衍射的点阵常数、结合能及弹性模量等模拟计算.结果表明纳米晶体无论是晶界和晶粒都与传统的粗晶粒晶体材料没有根本的区别,只是由于晶粒尺寸变小以及晶界的体积分数等的作用而导致诸如弹性模量大幅度减少等一系列不同性能.
- 分子动力学(MD) /
- 纳米晶体材料 /
- X射线 /
- 弹性模量
Abstract: In this paper a molecular dynamics simulations for atomic structure of nanocrystals(1-3nm) by which the lattice parameter of X-ray diffraction are provided,cohesive energy and modulus of elasticity were computed.The results show that the structure of grain and grain boundaries in the same in both nanocrystal and coarse grain materials.The decrease of grain size and the increase volume fraction of grain boundaries lead to a series of different features,the modulus of elasticity of nanocrystalline materials have been found to be much reduced.
- molecular dynamics /
- nanocrystal /
- X-ray /
- modulus of elasticity

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