搜索结果: 1-8 共查到“理学 Molecular dynamics simulation”相关记录8条 . 查询时间(0.078 秒)
Molecular dynamics simulation of the recrystallization of amorphous Si layers: Comprehensive study of the dependence of the recrystallization velocity on the interatomic potential
Molecular dynamics simulation amorphous Si layers the recrystallization velocity
2011/8/3
Abstract: The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with t...
Evaluation of Phonon-level Density of UO2 by Molecular Dynamics Simulation
Molecular dynamics Phonon-level density Velocity auto-correlation function Uranium dioxide
2012/4/5
Molecular dynamics calculation of UO2 in a wide temperature range are presented and dis-cussed. The calculated lattice parameters, mean square displacements, and dynamic prop-erty of phonon-level dens...
Solid phase epitaxy amorphous silicon re-growth: some insight from empirical molecular dynamics simulation
Nucleation and growth Theory and models of film growth
2011/9/1
The modelling of interface migration and the associated diffusion mechanisms at the nanoscale level is a challenging issue. For many technological applications ranging from nanoelectronic devices to s...
A Quantum Algorithm for Molecular Dynamics Simulation
Quantum Algorithm Molecular Dynamics Simulation
2010/4/9
Quantum computers could potentially simulate the dynamics of systems such as polyatomic molecules on a much larger scale than classical computers. We investigate a general quantum computational algori...
An Investigation of Temperature Effect on Phonon Dispersion Spectra of Ni by Molecular Dynamics Simulation
Molecular dynamics simulation embedded atom method phonon dispersion spectra dynamical matrix
2010/4/8
Lattice vibrations have great influences on physical and mechanical properties of materials. In this study, changes of acoustic phonon frequencies of Ni model system with temperature was investigated ...
氟化钾团簇的相变、成核和重结晶的分子动力学模拟（Molecular Dynamics Simulation of Phase Transition， Nucleation， Recrystalization of KF Clusters）
分子动力学模拟 相变 成核 重结晶 氟化钾团簇
2010/8/24
我们利用Born-Mayer-Huggins相互作用势函数对(KF)N(N=108，256，500和864)团簇进行了分子动力学(MD)模拟。为了避免周期性边界条件对相变、成核和重结晶的干扰作用，对体系采用了自由边界。基于MD模拟结果，对团簇的熔化温度、熔化焓、扩散系数、成核速率、固液界面自由能、临界核大小等进行了计算和讨论。在对(KF)864双晶团簇的热退火模拟中，观察到了固态的重结晶和晶粒的生...
Temperature Dependent Structure of Low Index Copper Surfaces Studied by Molecular Dynamics Simulation
Temperature Dependent Structure Low Index Copper Surfaces Molecular Dynamics Simulation
2010/10/19
The thermal behavior of the (010), (110) and (111) copper surfaces is studied by molecular dynamics simulation. We have used a many-body potential based on the tight-binding model in order to describe...
Molecular Dynamics Simulation of Phase Transitions in Binary LJ Clusters
Molecular Dynamics Simulation Phase Transitions Binary LJ Clusters
2010/4/22
Molecular Dynamics Simulation of Phase Transitions in Binary LJ Clusters.