Short range orders in molten Al: An ab initio molecular dynamics study

被引：7

作者：

Ma, Jianbo ^{[1
]}

Dai, Yongbing ^{[1
]}

Zhou, Wei ^{[1
]}

Zhang, Jiao ^{[1
]}

Wang, Jun ^{[1
,2
]}

Sun, Baode ^{[1
,2
]}

机构：

[1] Shanghai Jiao Tong Univ, Shanghai Key Lab Adv High Temp Mat & Precis Formi, Shanghai 200240, Peoples R China

[2] Shanghai Jiao Tong Univ, State Key Lab Met Matrix Composites, Shanghai 200240, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2014年 / 93卷

基金：

中国国家自然科学基金;

关键词：

Short range orders; Dynamical properties; Ab initio molecular dynamics; Molten Al; TOTAL-ENERGY CALCULATIONS; LIQUID AL; DENSITY; METALS; NI;

D O I：

10.1016/j.commatsci.2014.06.012

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Short range orders (SROs) in molten Al from 943 to 1523 K have been studied through ab initio molecular dynamics simulations. Pair-correlation functions, bond-angle distribution functions, Honeycutt and Andersen analysis were employed to study the local structure of molten Al. A set of indices (l(2),l(3),l(4)...l(j)) were defined to differentiate the SROs. FCC- and HCP-SROs do not exist in equilibrium molten Al generally. Small amount of icosahedral or icosahedron-like SROs are found in molten Al and the structures of the most SROs are more complex than an icosahedron. The non-monotonous or non-classical evolution for the amount of the specific SROs, with five and six 15xx + 1431 (sum of 15xx and 1431) bonded-pairs packing around the central atom, induce that the evolution of self-diffusion constants obeys different Arrhenius relationships in temperature ranges lower and higher than 1073 K. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：97 / 103

页数：7

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