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Molecular Dynamics Simulations of the Variation of Structure and Energy in the Solidification of Liquid Au
Zhang Changqiao
Chemical and Technologe College ofShandong University, Jinan 250061
Abstract:
By means of molecular dynamics simulation technique, the solidification processes of Au3Cu under different cooling velocity has been studied. It hs been concluded that the cooling velocity is critical to the structure of Au3Cu. With pair distribution function and pairs analysis method, the local symmetry of molecular-cluster has been analyzed. The variations of potential energy with the temperature and the relationship between the energy and the structure of molecular-cluster have also been studied. From the viewpoint of the variation of energy, the conclusion has been discussed.
Key words:  F-S N-body potential, Liquid metal, Molecular dynamics simulation, Crystallization
FundProject:
耐蚀合金Au3Cu高温冷却过程中能量及结构转变的分子动力学模拟
张长桥
山东大学化学与化工学院,济南,250061
摘要:
用分子动力学模拟方法对液态Au3Cu冷却过程进行了研究,考察了不同冷却速度下Au3Cu结构变化特点,原子间相互作用势采用F-S多体势,结构分析采用键取向序和对分析技术.计算结果表明,冷却速度对液态Au3Cu能量及结构转变有重要影响,给出了不同冷却速度下液态Au3Cu结构转变的微观信息.
关键词:  F-S多体势  液态金属  分子动力学模拟
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