应用基于密度泛函与密度泛函微扰理论的平面波赝势方法计算了一组不同晶格常数下hcp结构金属Zr的声子谱及相应的静态总能,由此得到不同晶格常数下的自由能,由准谐近似及自由能极小判据得到自由能与温度的关系,进而计算了金属Zr热膨胀系数、体弹性模量、定容及定压摩尔热容与温度的关系,计算结果在较宽的温度范围内与实验相符.对热膨胀系数,同时应用Debye-Grüneisen模型进行了计算,并与第一原理方法的结果进行了比较.对摩尔热容的计算考虑了电子的贡献,表明在高温区电子热容的贡献不能忽略.
参考文献
| [1] | Moruzzi V L,Janak J F,Schwarz K.Phys Rev,1988;37B:790 |
| [2] | Jin H M,Wu P.J Alloys Compd,2002;343:71 |
| [3] | Lu X G,Selleby M,Sundman B.Acta Mater,2005;53:2259 |
| [4] | Mayer B,Antona H,Botta E,Methfessel M,Sticht J,Harris J,Schmidt P C.Intermetallics,2003;11:23 |
| [5] | Baroni S,Giannozzi P,Testa A.Phys Rev Lett,1987;58:1861 |
| [6] | Giannozzi P,de Gironcoli S,Pavone P,Baroni S.Phys Rev,1991;43B:7231 |
| [7] | Narasimhan S,de Gironcoli S.Phys Rev,2002;65B:064302 |
| [8] | Quong A A,Liu A Y.Phys Rev,1997;56B:7767 |
| [9] | Xie J,de Gironcoli S,Baroni S,Scheffier M.Phys Rev,1999;59B:965 |
| [10] | Debernardi A,Alouani M,Dreysse H.Phys Rev,2001;63B:064305 |
| [11] | Gonze X,Beuken J M,Caracas R,Detraux F,Fuchs M,Rignanese G-M,Sindic L,Verstraete M,Zerah G,Jollet F,Torrent M,Roy A,Mikami M,Ghosez Ph,Raty J-Y,Allan D C.Comp Mater Sci,2002;25:478 |
| [12] | Troullier N,Martins J.Phys Rev,1991;43B:1993 |
| [13] | Monkhorst H J,Pack J D.Phys Rev,1976;13B:5188 |
| [14] | Gray D E.American Institute of Physics Handbook.New York:McGraw-Hill Book Company,USA.third edition,1972 |
| [15] | Barrera G D,Bruno J A O,Barron T H K,Allan N L.J Phys:Condens Matter,2005;17:R217 |
| [16] | Schnell I,Jones M D,Rudin S P,Albers R C.Phys Rev,2006;74B:054104 |
| [17] | Fisher E S,Renken C J.Phys Rev,1964;135:A482 |
| [18] | Maradudin A A,Fein A E.Phys Rev,1962;128:2589 |
| [19] | Hultgren R.Selected Values of the Thermodynamic Properties of the Elements.American Society for Metals,New York,USA:John Wiley and Sons,1973;577 |
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