期刊文献+
任意字段
题名或关键词
题名
关键词
文摘
作者
第一作者
机构
刊名
分类号
参考文献
作者简介
基金资助
栏目信息

超硬材料ReB_2弹性常数的第一性原理计算(英文) 被引量：1

First-principles calculations of elastic constants of ultrahard materials ReB_2
原文传递
导出
摘要 利用平面波赝势密度泛函理论计算ReB2的基本性质参数,包括晶格常数a和c、内坐标参数u、体弹模量B0、模量对压强的一阶导数B′0以及弹性常数(C11、C12、C13、C33、C44),所得的结果与实验值及其他理论值符合的很好.同时,我们还研究了相对体积V/V0(其中V0为给定温度和零压下的体积)与压强P和温度T的关系. The lattice parameters a and c, internal parameter u, bulk modulus B0 and its pressure derivative of bulk modulus B′0 and the five independent of the ultrahard ReB2 are calculated by using ab initio planewave pseudopotential density functional theory （DFT）. Our results are consistent with the experiment data and other theoretical results. The pressure and temperature dependencies of the normalized lattice V/Vo are also successfully obtained.
作者 郭艳 周晓林
机构地区 四川师范大学物理学院
出处 《四川大学学报（自然科学版）》 CAS CSCD 北大核心 2008年第5期1189-1193,共5页 Journal of Sichuan University(Natural Science Edition)
基金 国家自然科学基金(10576020)
关键词 第一性原理 状态方程 弹性常数 first-principles, equations of state, elastic constants
分类号 O56 [理学—原子与分子物理]
  • 相关文献

参考文献28

  • 1Brazhkin V V, Lyapin A G, Hemley R J. Harder than diamond: dreams and reality [J]. Philos Mag A, 2002, 82: 231.
  • 2Haines J, Leger J M, Bocquillon G. Synthesis and design of superhard materials [J]. Annu Rev Mater Res, 2001, 31: 1.
  • 3Teter D M. Developments in CVD-diamond synthesis during the past decade [J]. Mater Res Soc Bull, 1998, 23 : 22.
  • 4Chung H Y, Weinberger M B, Levine J B, et al. Synthesis of ultra-incompressible superhard rhenium diboride at ambient pressure [J]. Science, 2007, 316: 436.
  • 5Mcmillan P F. New materials from high-pressure experiments [J]. Nat Mater, 2002, 1: 19.
  • 6He D. Boron suboxide: as hard as cubic boron nitride [J]. Appl Phys Lett, 2002, 81. 643.
  • 7Solozhenko V L, Andrault D, Fiquet G, et al. Synthesis of superhard cubic BC2N [J]. Appl Phys Lett, 2001, 78: 1385.
  • 8Gregovyanz E, Sanoup C, Somayazulu M, et al. Synthesis and characterization of a binary noble metal nitride [J]. Nat Mater, 2004, 3: 294.
  • 9Crowhurst J C, Goncharov A F, Sadigh B, et al. Synthesis and characterization of the nitrides of platinum and iridium [J]. Science, 2006, 311: 1275.
  • 10Young A F, Sanloup C, Gregoryanz E, et al. Synthesis of novel transitions metal nitrides IrN2 and OsN2 [J]. Phys Rev Lett, 2006, 96: 155501.

二级参考文献25

  • 1Larn P K,Cohen M. Ab initio calculation of phonon frequencies of AI[J]. Phs. Rev. B, 1982, 25. 6139.
  • 2Quong A A, Klein B M. Self-consistent-screening calculation of interatomic force constants and phonon dispersion curves from first principles[J]. Phys. Rev. B, 1992,46: 10734.
  • 3Savrasov S Y. Linear response calculations of lattice dynamics using muffin-tim basis sets[J]. Phys. Rev. Lett, 1992, 69:2819.
  • 4Gaudoin R, Foulkes W M C, Rajagopal G. Ab initio calculations of the cohesive energy and the bulk modulus of aluminium[J] .J. Phys. C, 2002,14:8787.
  • 5Gilat G, Nicklow R M. Normal Vibrations in Aluminum and Derived Thermodynamic Properties[J]. Phys. Rev, 1966, 143:487.
  • 6Hartwigsen C, Goedecker S, Hutter J. Relativistic separable dual-space Gaussian pseudopotentials from 14 to Rn[J ]. Phys.Rev. B, 1998, 58: 3641.
  • 7Troullier N, Martins J L. Efficient pseudopotentials for plane-wave calculations[J]. Phys. Rev. B, 1991, 43 : 1993.
  • 8Vinet P, Roe, e J H, Ferrante J, et al. Universal features of the equation of state of solids[J]. J. Phys. C, 1989, 1 : 1941.
  • 9Giannozzi P, de Gironeoli S, Pavone P, et al. Ab initio calculation of phonon despersions in semiconductors[J]. Phys. Rev.B, 1991,43:7231 - 7242.
  • 10Monkhorst H J, Pack J D. Special points for Brillouin-zaone integrations[J]. Phys. Rev. B, 1976, 13 : 5188.

共引文献4

同被引文献22

  • 1Kunz A B.Study of electronic structure of twelve alkali halides crystals[J].Phys Rev B,1982,26(4):2056.
  • 2Wang Y S,Nordliander P,Tolk N H.Extend Hückel theory for ionic molecular and solids An application to alkali halides[J].J Chem Phys,1988,89(1):4163.
  • 3Westbrook J H,Fleischer R L.Intermetallic compounds:principles and practice[M].New York:Wiley Press,1994.
  • 4Peun T,Lauterjung J,Hinze E.Density functional theory for calculation of elastic properties of orthorhombic crystals:application to TiSi2[J].Nucl Instrum Methods Phys Res B,1995,97:487.
  • 5Voigt W,Lehrbuch der Kristallphysik Taubner[M].Leipzig:Teubner,1928.
  • 6Jaswal S S,Robert J.Hardy velocity of second sound in LiF and NaI[J].Phys Rev B,1972,5(2):753.
  • 7Clator R N,Marshall B J.Specific heat and elastic constants of sodium iodide at low temperatures[J].Phys Rev,1960,120:332.
  • 8Cowley R A,Cochran W.Lattice dynamics of alkali halide crystals.III.Theoretical[J].Phys Rev,1963,131:1030.
  • 9Ghandehari K,Akella J,Weir S T,et al.Phase stability and EOS of orthorhombic high-pressure phase of NaI to 204 GPa[J].J Phys Chem Solid,2000,61:1883.
  • 10MengCM JiGF TangJY.Theoretical calculation of solid Ar elastic constants.原子与分子物理学报,2005,22:234-234.

引证文献1

四川大学学报（自然科学版）
2008年 第5期

相关作者

内容加载中请稍等...

相关机构

内容加载中请稍等...

相关主题

内容加载中请稍等...

浏览历史

内容加载中请稍等...
;
使用帮助 返回顶部