摘要
利用分子动力学方法,研究了AuN-XAgX(N=144;X=0,24,48,72,96,120和144)纳米团簇熔化过程中的热力学性质.计算模型采用原子嵌入模型(EAM)和Johnson提出的贵金属原子间相互作用势函数.模拟结果表明:金银合金团簇在熔点附近具有负热容特性,负热容主要由相变前后团簇内部结构突变引起.
The thermodynamic properties of AuN-XAgX(N = 144 ; X - 0,24,48,72,96,120 and 1 44 ) nanoclusters during melting processes have been studied by molecular dynamics simulation technique within the framework of EAM and potential for noble metal. The results indicates that all the nanoclusters have negative heat capacity around the melting points, which is generated by the abrupt structure jump.
出处
《重庆文理学院学报(自然科学版)》
2008年第1期1-4,共4页
Journal of Chongqing University of Arts and Sciences
基金
重庆文理学院自然科学资助项目(Y2005WX39)
关键词
Au-Ag合金团簇
负热容
分子动力学模拟
Alloy nanoclusters
Negative heat capacity
Molecular dynamics simulation