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个人信息Personal Information
教授
博士生导师
硕士生导师
主要任职：Professor Dr. Hongbin Ding
其他任职：物理学院学术委员会主任，等离子体联合研究中心主任,中国光学工程学会LIBS专委会副主任, 中国核学会核聚变等离子体分会常务理事，辽宁省物理学会副理事长，国际ITER-ITPA 委员
性别：男
毕业院校：巴塞尔大学
学位：博士
所在单位：物理学院
学科：等离子体物理. 光学工程
联系方式：hding@dlut.edu.cn
电子邮箱：hding@dlut.edu.cn
Determination of melting mechanism of Pd24Pt14 nanoalloy by multiple histogram method via molecular dynamics simulations
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论文类型：期刊论文
发表时间：2011-09-22
发表刊物：CHEMICAL PHYSICS
收录刊物：Scopus、SCIE
卷号：388
期号：1-3
页面范围：23-30
ISSN号：0301-0104
关键字：Pd24Pt14 nanoalloy; Melting mechanism; Multiple histogram; Self time-space correlation function; Caloric curve; Heat capacity
摘要：Melting mechanism for the Pd24Pt14 nanoalloy has been determined by classical simulations in which quenching by the steepest descent method is coupled to the isothermal molecular dynamics and the nonergodicity of simulations is removed by the multiple histogram method. The Gupta many-body model is used for interatomic potentials. The melting characteristics are determined by the analysis of variations in the potential energy, the heat capacity, the vibrational density of states and the self time-space correlation functions with temperatures starting from 50 K up to 2200 K. The calculations indicate that the melting of Pd24Pt14 nanoalloy occurs at T = 747 K following structural transitions from the truncated-octahedral to the icosahedral basin of structures. A postmelting phenomenon has also been observed at temperatures between 900 and 1100 K, which is related to the homogeneous melting. This improves our knowledge about the phase transition features in 38-atom nanoalloys. (c) 2011 Elsevier B.V. All rights reserved.