期刊文献+

First-principles calculation of structural and elastic properties of Pd_(3-x)Rh_xV alloys 被引量:2

Pd_(3-x)Rh_xV合金的结构和弹性性能的第一性原理计算(英文)
下载PDF
导出
摘要 The structural stability, electronic and elastic properties of Pd3-xRhxV alloys with L12 and D022 structures were investigated theoretically by the first-principles calculations. The results reveal that with the increase of Rh content, the unit cell volume of Pd3-xRhxV alloys with L12 and D022 structures decreases, and the structure of Pd3-xRhxV alloys tends to transform from D022 to L12. The elastic parameters such as elastic constants, bulk modulus, shear modulus, elastic modulus, and Poisson ratio, were calculated and discussed in details. Electronic structures were also computed to reveal the underlying mechanism for the stability and elastic properties. 利用第一性原理对Pd3-xRhxV合金的2种结构(L12和D022)的相对稳定性、电子特性以及弹性性能等方面进行研究。计算结果表明:随着铑含量的增加,L12和D022型结构的合金晶胞体积均减小,晶胞有一定程度的压缩。与Pd3V相比,加入铑元素,有利于Pd3-xRhxV合金的2种结构的稳定,并且合金结构趋于从D022型转化为更加稳定的L12型。对合金电子结构(态密度)的计算和分析说明,随着铑的加入,在费米能级以下铑和钒的杂化作用越来越明显,进一步影响L12和D022结构的稳定性。还对Pd3-xRhxV合金的L12和D022结构的弹性常数,如体积模量(B)、剪切模量(G)、弹性模量(E)和泊松比(ν)等随着铑加入的变化规律进行计算和讨论。
出处 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2011年第2期388-394,共7页 中国有色金属学报(英文版)
基金 Project (50861002) supported by the National Natural Science Foundation of China Project (0991051) supported by the Natural Science Foundation of Guangxi Province, China Project (08JJ6001) supported by the Natural Science Foundation of Hunan Province, China Project (KF0803) supported by Key Laboratory of Materials Design and Preparation Technology of Hunan Province, China Project (X071117) supported by the Scientific Research Foundation of Guangxi University, China
关键词 Pd3-xRhxV alloys first-principle calculations electronic structure elastic properties Pd3-xRhxV合金 第一性原理计算 电子结构 弹性性能
  • 相关文献

参考文献34

  • 1邓永和,王桃芬,张卫兵,唐璧玉,曾小勤,丁文江.Crystal structure of Mg_3Pd from first-principles calculations[J].中国有色金属学会会刊:英文版,2008,18(2):416-420. 被引量:2
  • 2SINHA A K.Close-packed ordered ABs structures in ternary alloys of certain transition metals. Transactions of the Iron and Steel Society of AIME . 1969
  • 3TIAN W H,,NEMOTO M.Morphology of L10-TiAl(Ag) precipitation in Ag-modified L12-Al3Ti. Intermetallics . 2000
  • 4LIU C T.Physical metallurgy and mechanical properties of ductile ordered alloys (Fe, Co, Ni) V. Intl Met Rev . 1984
  • 5LOISEAU A,,CABET E.L12D022 competition in the pseudo binary (Pt, Rh)3V and (Pd, Rh)3V alloys. Journal de Physique . 1993
  • 6CABET E,PASTUREL A,DUCASTELLE F,LOISEAU A.L12- DO22 competition in the pseudobinary (Pt, Rh)3V, Pt3(V, Ti), and (Pd, Rh)3V alloys: Phase stability and electronic structure. Physical Review Letters . 1996
  • 7COLINET C,PASTURE A.Theoretical calculation of the phase diagram between one-dimensional long-period structures in the quasi binary sections: Pd3xRh3(1?x)V, Pt3xRh3(1?x)V, and Pt3VxTi(1?x). Calphad Computer Coupling of Phase Diagrams and Thermochemistry . 2002
  • 8TANG B Y,WANG N,YU W Y.Theoretical investigation of typical fcc precipitates in Mg-based alloys. Acta Materialia . 2008
  • 9WALLACE D C.Thermodynamics of crystals. . 1972
  • 10LAWSON A C,CONANT J W,ROBERTSON R.Debye-Waller factors of PdDx materials by neutron powder diffraction. Journal of Alloys and Compounds . 1992

二级参考文献18

  • 1ORIMO S, FUJII H, IKEDA K. Notable hydriding properties of a nanostructured composite material of the Mg2Ni-H system synthesized by reactive mechanical grinding [J]. Acta Mater, 1997, 45: 331-341.
  • 2GAOTO Y, KAKUTA H, KAMEGAWA A, TAKAMURA H, OKADA M. High-pressure synthesis of novel hydride in Mg-M systems (M=Li, Pd) [J]. J Alloys Compd, 2005, 404/406: 448-452.
  • 3HIGUCHI K, YAMAMOTO K, KAJIOKA H, TOIYAMA K, HONDA M, ORIMO S, FUJII H. Hydrogen storage in magnesium clusters: Quantum chemical study [J]. J Alloys Compd, 2002, 330: 526-530.
  • 4CHECCHETTO R, BRUSA R S, BAZZANELLA N, KARWASZ G P, SPAGOLLA M, MIOTELLO A, MENGUCCI P, DI CRISTOFORO A. Structural evolution of nanocrystalline Pd-Mg bilayers under deuterium absorption and desorption cycles [J]. Thin Solid Film, 2004, 469/470: 350-355.
  • 5FERRO R. Research on the alloys of noble metals with the more electro-positive elements: Micro graphic and rentgeno graphic examination of the magnesium-palladium alloys [J]. J Less-Common Met, 1959, 1: 424-438.
  • 6RANGE K J, HAFFNER E Structure refinement of AuMg3, lrMg3 and lrMg2.8 [J]. J Alloys Compd, 1993, 191: L5-L7.
  • 7RANGE K J, HAFFNER P. A redetermination of the crystal structure of trimagnesium platinum, Mg3Pt [J]. J Alloys Compd, 1991, 183: 430-437.
  • 8MAKONGO J P A, KUDLA C, PROTS Y, NIEWA R, BURKHARDT U, KREINER G. Crystal structure of trimagnesium monopalladium, Mg3Pd [J]. Z Kristallogr. NCS, 2005, 220: 289-290.
  • 9ZHANG Wei-bing, HU Yu-lin, HAN Ke-li, TANG Bi-yu. Pressure dependence of exchange interactions in NiO [J]. Phys Rev B, 2006, 74:054421 --054425.
  • 10KITTEL C. Introduction to solid state physics [M]. 7th ed. New York: Wiley, 1996.

共引文献1

同被引文献9

引证文献2

二级引证文献2

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