Microchemical inhomogeneity of multicomponent systems and its evaluation from interatomic potentials

被引：7
|
作者：
Li, JH [1 ]
Guo, HB
Lai, WS
Liu, BX
机构：
[1] Tsing Hua Univ, Dept Mat Sci & Engn, Adv Mat Lab, Beijing 100084, Peoples R China
[2] Nanjing Univ, State Key Lab Solid State Microstruct, Nanjing 200093, Peoples R China
来源：
PHYSICAL REVIEW B | 2004年 / 69卷 / 17期
关键词：
D O I：
10.1103/PhysRevB.69.172201
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We propose to redefine the microchemical inhomogeneity parameter for a general multicomponent system and illustrate the evaluation of the parameter in a highly immiscible Ag-Ru system from an ab initio derived n-body potential via molecular dynamics simulations. It is found that the Ag-Ru system is characterized by a large positive value which is responsible for the observed phase separation behavior. Further calculations indicate a small negative value for a miscible Ni-Hf system, whereas it is around zero for a slightly immiscible Ni-Ru system, also matching well with experimental observations.
引用
收藏
页码：172201 / 1
页数：4
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