Computer Simulation Study of Mechanical Properties of Nanoscale Materials by Molecular Dynamics and Lattice Green's Function Methods

机译：分子动力学和格子格林函数法的纳米材料力学性能计算机模拟研究

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The mechanical properties of nanoscale materials are studied using the molecular dynamics and lattice Green's function methods. The initial atomic structures of the dislocations and cracks are determined both from the elastic solutions as well as from those by lattice Green's function method for the infinite systems. Firstly, we calculate the Green function for the defective lattice, with dislocation and crack, by solving the Dyson equation, appropriate for absolute zero temperature. The thermal expansion and the temperature dependence of the interatomic force constants are determined by using the statistical moment method and they are taken into account in the lattice Green's functions. The strength and fracture properties are then investigated for the nanocrystalline materials like semiconductor quantum wire and carbon related materials like graphenes and nanotubes. The O(N) tight-binding molecular dynamics (TBMD) method is used to analyze the reconstruction of atomic bonding near the crack tip as well as the cleaved surface. We compare the mechanical properties of nanoscale materials with those of corresponding bulk-size materials.

机译：利用分子动力学和格林格林函数方法研究了纳米材料的力学性能。位错和裂纹的初始原子结构既可以通过弹性解来确定，也可以通过无穷系统的晶格格林函数法来确定。首先，我们通过求解适用于绝对零温度的戴森方程，计算出具有位错和裂纹的缺陷晶格的格林函数。原子间力常数的热膨胀和温度依赖性通过使用统计矩方法确定，并在格林格林函数中加以考虑。然后研究了诸如半导体量子线等纳米晶体材料和诸如石墨烯和纳米管的碳相关材料的强度和断裂性能。 O（N）紧密结合分子动力学（TBMD）方法用于分析裂纹尖端附近以及分裂表面附近原子键的重建。我们将纳米级材料的机械性能与相应的块状材料进行了比较。

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《International Conference on Computational Nanoscience and Nanotechnology(ICCN 2002); 20020421-25; San Juan,PR(US)》|2002年|P.275-278|共4页
会议地点 San JuanPR(US)
作者
K. Masuda-Jindo; M. Menon; Vu Van Hung;
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作者单位

Department of Materials Science and Engineering, Tokyo Institute of Technology, Nagatsuta, Midori-ku, Yokohama 226-8503, Japan;

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会议组织
原文格式 PDF
正文语种 eng
中图分类特种结构材料;
关键词
molecular dynamics method; O(N) TBMD; lattice Green's function method; nanoscale materials; fracture behavior;

机译：分子动力学方法； O（N）TBMD；格子格林函数法；纳米尺度材料；断裂行为;

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1. Strength and crack properties of nanoscale materials by ab initio molecular dynamics and temperature lattice Green's function methods [J] . K. MASUDA-JINDO, VU VAN HUNG, M. MENON International Journal of Fracture . 2006,第3a4期

机译：从头算分子动力学和温度晶格格林函数方法研究纳米材料的强度和裂纹性能
2. Strength and crack properties of nanoscale materials by ab initio molecular dynamics and temperature lattice Green’s function methods [J] . K. Masuda-Jindo, Vu Van Hung, M. Menon International Journal of Fracture . 2006,第3a4期

机译：从头算分子动力学和温度晶格格林函数方法研究纳米材料的强度和裂纹性能
3. Atomistic study of fracture of nanoscale materials by molecular dynamics and lattice Green's function methods [J] . K. Masuda-Jindo, M. Menon, V. Van Hung Journal de Physique, IV: Proceedings of International Conference . 2001,第5期

机译：纳米材料断裂的原子动力学和晶格格林函数方法的原子学研究
4. Computer simulation study of mechanical properties of nanoscale materials by molecular dynamics and lattice green's function methods [C] . K. Masuda-Jindo, M. Menon, Vu Van Hung International Conference on Computational Nanoscience and Nanotechnology . 2002

机译：分子动力学和格子绿色功能方法对纳米材料力学性能的计算机仿真研究
5. Determination of mechanical behavior of nanoscale materials using molecular dynamics simulations. [D] . Heo, Seongjun. 2007

机译：使用分子动力学模拟确定纳米级材料的机械行为。
6. Mechanical Properties of C3N Nanotubes from Molecular Dynamics Simulation Studies [O] . Azam Salmankhani, Zohre Karami, Amin Hamed Mashhadzadeh, 2020

机译：分子动力学模拟研究C3N纳米管的力学性能
7. Mechanical unfolding of titin I27 domain: Nanoscale simulation of mechanical properties based on virial theorem via steered molecular dynamics technique [O] . Abolbashari M.H., Ameli S. 2012

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Computer Simulation Study of Mechanical Properties of Nanoscale Materials by Molecular Dynamics and Lattice Green's Function Methods

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