Mg-Al-Ca合金系金属间化合物的力学性质与热力学性能第一原理计算

稀有金属材料与工程, 2011, 40(4): 640-644.

Mg-Al-Ca合金系金属间化合物的力学性质与热力学性能第一原理计算

周惦武 ^1, , 徐少华 ^2, , 张福全 ^3, , 彭平 ^4, , 刘金水 ^5,

1.汽车车身先进设计制造国家重点实验室,湖南,长沙,410082;湖南大学,湖南,长沙,410082

2.湖南大学,湖南,长沙,410082

3.湖南大学,湖南,长沙,410082

4.湖南大学,湖南,长沙,410082

5.湖南大学,湖南,长沙,410082

关键词： Mg-Al-Ca合金系 , 金属间化合物 , 热力学性能

Mechanical and Thermodynamic Properties of Intermetallic Compound in Mg-Al-Ca Alloy from First-Principles Calculation

采用基于密度泛函理论Castep和Dmol程序软件包,计算了Mg-Al-Ca合金系金属间化合物的力学性质与热力学性能.结果显示:DI3型结构Al4Ca为延性相,C15型结构Al2Ca与C14型结构Mg2Ca为脆性相,C15型结构Al2Ca塑性最差;采用弹性常数计算结果预测的Al2Ca熔点与实验值很接近,误差仅为4.06%;而不同温度下热力学性能的计算结果表明,在298.15~425 K温度范围内,Al2Ca的Gibbs自由能最小,对应其相结构的热稳定性最好;而Al4Ca次之,Mg2Ca最差;随着温度的升高,Mg2Ca的Gibbs自由能下降最快,对应结构的热稳定性增强也最快;在525 K以上时,Mg2Ca的结构热稳定性最好,其次是Al2Ca,而Al4Ca最差.

参考文献

[1]	Aljarrah M;Medraj M;Wang X et al.[J].Journal of Alloys and Compounds,2007,436(1-2):131.
[2]	Suzuki A;Saddock N D;Jones J W et al.[J].Scripta Materialia,2004,51(10):1005.
[3]	Janz A;Grobner J;Cao H et al.[J].Acta Materialia,2009,57(03):682.
[4]	Min X G;Sun Y S;Xue F et al.[J].Materials Chemistry and Physics,2002,78(01):88.
[5]	Zhou D W;Peng P;Liu J S .[J].Mater Sic,2007,25(01):145.
[6]	Zhou D W;Liu J S;Peng P et al.[J].Materials Letters,2008,62(1-2):206.
[7]	7 Ozturk K;Chen L Q;Liu Z K .[J].Journal of Alloys and Compounds,2003,340(1-2):199.
[8]	Zhou D W;Liu J S;Zhang J et al.[J].Transactions of Nonferrous Metals Society of China,2007,17(02):250.
[9]	Segall MD.;Lindan PJD.;Probert MJ.;Pickard CJ.;Hasnip PJ.;Clark SJ. Payne MC. .First-principles simulation: ideas, illustrations and the CASTEP code[J].Journal of Physics. Condensed Matter,2002(11):2717-2744.
[10]	Marlo M;Milman V .[J].Physical Review B,2000,62(04):2899.
[11]	Vanderbilt D .[J].Physical Review B,1990,41(11):7892.
[12]	Hammer B.;Norskov JK.;Hansen LB. .Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals[J].Physical Review.B.Condensed Matter,1999(11):7413-7421.
[13]	Franscis G P;Payne M C .[J].Journal of Physics: Condensed Matter,1990,2(19):4395.
[14]	Monkhorst H J;Pack J D .[J].Physical Review B,1976,13(12):5188.
[15]	Yu W Y;Wang N;Xiao X B et al.[J].Solid State Sciences,2009,11(08):1400.
[16]	Hong S Y;Fu C L .[J].Intermetallics,1999,7(01):5.
[17]	Mehl M J;Osbum J E;Papaconstantopoulos D A et al.[J].Physical Review B,1990,41(15):10311.
[18]	Mattesini M;Ahuja R;Johansson B .[J].Physical Review B,2003,68(18):184108.
[19]	Li CH.;Hoe JL.;Wu P. .Empirical correlation between melting temperature and cohesive energy of binary Laves phases[J].The journal of physics and chemistry of solids,2003(2):201-212.
[20]	J. F. Nie;B. C. Muddle .PRECIPITATION HARDENING OF Mg-Ca(-Zn) ALLOYS[J].Scripta materialia,1997(10):1475-1481.

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Mg-Al-Ca合金系金属间化合物的力学性质与热力学性能第一原理计算

Mechanical and Thermodynamic Properties of Intermetallic Compound in Mg-Al-Ca Alloy from First-Principles Calculation

参考文献