分子动力学模拟Pb_(20)Au_(80)和Pb_(50)Au_(50)合金热力学性质的研究

材料导报, 2010, 24(2): 68-70.

分子动力学模拟Pb_(20)Au_(80)和Pb_(50)Au_(50)合金热力学性质的研究

贾国斌 ^1, , 刘媛媛 ^2, , 杨斌 ^3, , 刘大春 ^4,

1.昆明理工大学真空冶金国家工程实验室,昆明,650093

2.昆明理工大学真空冶金国家工程实验室,昆明,650093

3.昆明理工大学真空冶金国家工程实验室,昆明,650093

4.昆明理工大学真空冶金国家工程实验室,昆明,650093

基金项目: 国家自然科学基金-云南联合基金(U0837604)

关键词：分子动力学 , 生成焓 , 过剩自由能 , 结合能

Molecular Dynamics Simulation on Thermodynamic Properties of Pb_(20)Au_(80) and Pb_(50)Au_(50) Alloy

JIA Guobin ^1, , LIU Yuanyuan ^2, , YANG Bin ^3, , LIU Dachun ^4,

1.昆明理工大学真空冶金国家工程实验室,昆明,650093

2.昆明理工大学真空冶金国家工程实验室,昆明,650093

3.昆明理工大学真空冶金国家工程实验室,昆明,650093

4.昆明理工大学真空冶金国家工程实验室,昆明,650093

Keywords： molecular dynamics(MD) , enthalpy of formation , excess free energy , cohesive energy

采用分子动力学方法模拟了Pb_(20)Au_(80)和Pb_(50)Au_(50)合金体系的热力学性质,计算了不同温度下合金体系的生成焓、生成自由能、过剩自由能和结合能,从宏观和微观热力学角度分析了二元合金原子间的相互作用,得到的计算结果与实验数据很吻合.

Molecular Dynamics method is used to simulate the thermodynamic properties of two binary alloys:Pb_(20)Au_(80),Pb_(50)Au_(50).Enthalpy of formation,free energy of formation,excess free energy and cohesive energy of two alloys have been calculated.The atomic interactions have been analyzed in macroscopic and microcosmic view.The values obtained here are consistent well with those of the experiments.

参考文献

[1]	John P H;Wilkomirsky L A .Galvanic cell studies using a molten oxide eletrolyte:Part Ⅱ-Thermodynamic properties of the Pb-Au system[J].Transactions of the Metallurgical Society of AIME,1969,245:2307.
[2]	Kleppa O J .A thermodynamic study of liquid metallic solutions.I The system lead-gold[J].American Chemical Society,1949,71:3275.
[3]	Wang L et al.Medium-range order of liquid metal in the quenched state[J].Physica B,2005,355:140.
[4]	Caro A;Caro M;Lopasso E M et al.Thermodynamics of Fe-Cu alloys as described by a classic potential[J].Journal of Nuclear Materials,2006,349:317.
[5]	Daw M S;Baskes M I .Embedded atom method:Derivation and application to impurities,surfaces,and other defects in metals[J].Physical Review B:Condensed Matter,1984,29:6443.
[6]	Foils S M;Baskes M I;Daw M S .Embedded atom method functions for the fcc metals Cu,Ag,Au,Ni,Pd,Pt and their alloys[J].Physical Review B:Condensed Matter,1986,33:7983.
[7]	Johnson R A .Alloy models with the embedded atom method[J].Physical Review B:Condensed Matter,1989,39:12554.
[8]	Baskes M I .Modified embedded-atom potentials for cubic materials and impurities[J].Physical Review B:Condensed Matter,1991,46:2727.
[9]	Baskes MI. .Many-body effects in fcc metals: A Lennard-Jones embedded-atom potential[J].Physical review letters,1999(13):2592-2595.
[10]	Liu J;Zhao J Z;Hu Z Q .MD study of the glass transition in binary liquid metals:Ni_6Cu_4 and Ag_6Cu_4[J].INTERMETALLICS,2007,15:1361.
[11]	Qi L;Zhang H F;Hu Z Q .Molecular dynamic simulation of glass formation in binary liquid metal:Cu-Ag using EAM[J].Intermetallics,2004,12:1191.
[12]	Wadley H N G;Zhou X W;Johnson R A et al.Mechanisms,model and methods of vapor deposition[J].Progress in Materials Science,2001,46:329.
[13]	Zhou X W;Wadley H N G;Johnson R A et al.Atomic scale structure of sputtered metal multilayers[J].Acta Materialia,2001,49:4005.
[14]	Johnson R A .Analytic nearest-neighbor modle for fcc metals[J].Physical Review B:Condensed Matter,1988,37:3924.
[15]	Hoover;William G .Canonical dynamics:Equilibrium phase-space distributions[J].Physical Review A,1985,31:1695.
[16]	Hultgren R;Dessai P D;Hawkins D T.Selected values of the thermodynamic properties of binary alloy[M].OHIO:ASM Metal Park,1973
[17]	Smith C J.Metals reference book[M].London:Butterworrd,1976

上一张下一张

计量

下载量()
访问量()

作者相关

文章评分

您的评分：
1

0%
2

0%
3

0%
4

0%
5

0%

材料期刊网