Ab initio molecular dynamics simulation on temperature-dependent properties of Al-Si liquid alloy

被引：27

作者：

Ji, M ^{[1
]}

Gong, XG

机构：

[1] Fudan Univ, Surface Phys Lab, Shanghai 200433, Peoples R China

[2] Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2004年 / 16卷 / 15期

关键词：

D O I：

10.1088/0953-8984/16/15/004

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We have carried out ab initio molecular dynamics simulations on Al-15% Si liquid alloy at different temperatures. The temperature dependences of energy, volume, diffusion coefficient and structure factor have been studied. The theoretical structure factors are in agreement with the experimental data. The obtained results suggest that the structure properties near 1100 K have different behaviour from that at higher temperature.

引用

页码：2507 / 2514

页数：8

共 17 条

[1] First-principles calculation of transport coefficients [J].

Alfè, D ;

Gillan, MJ .

PHYSICAL REVIEW LETTERS, 1998, 81 (23) :5161-5164

[2] Thermal-rate treatment and structure transformation of Al-13 wt.% Si alloy melt [J].

Bian, XF ;

Wang, WM .

MATERIALS LETTERS, 2000, 44 (01) :54-58

[3] First-order phase transitions by first-principles free-energy calculations: The melting of Al [J].

de Wijs, GA ;

Kresse, G ;

Gillan, MJ .

PHYSICAL REVIEW B, 1998, 57 (14) :8223-8234

[4] Diffusion coefficients of some solutes in fcc and liquid Al: critical evaluation and correlation [J].

Du, Y ;

Chang, YA ;

Huang, BY ;

Gong, WP ;

Jin, ZP ;

Xu, HH ;

Yuan, ZH ;

Liu, Y ;

He, YH ;

Xie, FY .

MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 2003, 363 (1-2) :140-151

[5]

Iida T., 1988, PHYS PROPERTIES LIQU

[6] Structure, dynamics, and electronic structure of liquid Ag-Se alloys investigated by ab initio simulation [J].

Kirchhoff, F ;

Holender, JM ;

Gillan, MJ .

PHYSICAL REVIEW B, 1996, 54 (01) :190-202

[7] Structure and dynamics of liquid selenium [J].

Kirchhoff, F ;

Kresse, G ;

Gillan, MJ .

PHYSICAL REVIEW B, 1998, 57 (17) :10482-10495

[8] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186

[9] ABINITIO MOLECULAR-DYNAMICS FOR LIQUID-METALS [J].

KRESSE, G ;

HAFNER, J .

PHYSICAL REVIEW B, 1993, 47 (01) :558-561

[10] Liquid-liquid phase transitions of phosphorus via constant-pressure first-principles molecular dynamics simulations [J].

Morishita, T .

PHYSICAL REVIEW LETTERS, 2001, 87 (10)

← 1 2 →