朱攀攀,郭学锋,陈昊,崔红保

• 1:河南理工大学材料科学与工程学院

摘要(Abstract)：

采用基于密度泛函理论的第一性原理法对Co-Sc体系中Co Sc、Co2Sc和Co Sc2化合物的热力学参数、电子结构和弹性性质进行计算,分析了3种化合物结构的稳定性和力学性能。结果表明:3种化合物Co Sc、Co2Sc和Co Sc2形成能分别是-0.54、-0.51和-0.36 e V,结合能分别为-6.08、-6.07和-5.56 e V。热力学能均是负值,3种化合物能稳定存在。Co Sc、Co2Sc和Co Sc2费米能级分别为0.6、7.8和8.1 e V,Co Sc在费米能级处的电子能量最小稳定性最好。态密度图分析3种化合物都是金属间化合物。Co Sc的Co(p)、(d)轨道和Sc(p)、(d)轨道电子明显重叠,发生了强烈的杂化作用。Co Sc、Co2Sc和Co Sc2体积模量分别为2.7、172.1和59.3 GPa,Co2Sc有最强的抵抗体积变化特性。Co Sc、Co2Sc和Co Sc2剪切模量分别为72.7、70.1和20.9GPa,Co Sc的刚度相对较强。Co Sc的B/G<1.75为脆性材料,而Co2Sc、Co Sc2的B/G分别为2.46、2.84为塑性材料。

关键词(KeyWords)： Co-Sc金属间化合物;第一性原理;热力学能;弹性性质;电子结构

Abstract:

Keywords:

基金项目(Foundation): 国家自然科学基金(51271073;51301063)

作者(Author): 朱攀攀,郭学锋,陈昊,崔红保

DOI: 10.13289/j.issn.1009-6264.2016.04.004

参考文献(References)：

• [1]Baker I.A review of the mechanical properties of B2 compounds[J].Materials Science and Engineering A,1995,192/193:1-13.
• [2]Gschneidner Jr K A,Alan R,Alexandra P,et al.A Family of ductile intermetallic compounds[J].Nature Materials,2003,2:587-590.
• [3]Russell A M,Zhang Z,Gschneidner Jr K A,et al.Mechanical Properties of Single Crystal YCu and(Tb0.88Dy0.12)Zn B2 Intermetallic Compounds[J].Intermetallics,2005,13(6):565-571.
• [4]Russell A M,Zhang Z,Lograsso T A,et al.Mechanical properties of single crystal YAg[J].Acta Materialia,2004,52:4033-4040.
• [5]郭建亭.高温合金材料学[M].北京:科学出版社,2008.
• [6]Kripyakevich P I,Protasov V S,Kuz'Ma Y B.Crystal structures of compounds of scandium with some transition metals[J].Dopovidi Akad.nauk Ukr.rsr,1964(2):212-215.
• [7]Gschneidner K A,Ikeda K,Tsang T W E,et al.Influence of high magnetic fields(10 T)on paramagnons in rare-earth intermetallic compounds[J].Physica B Condensed Matter B,1985,130:202-206.
• [8]Havinga E E,Damsma H,Hokkeling P.Compounds and pseudo-binary alloys with the Cu Al 2(C 16)-type structure I.Preparation and X-ray results[J].Journal of the Less Common Metals,1972,27:169-186.
• [9]Kresse G,Furthmüller J.Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set[J].Computational Materials Science,1996(6):15-50.
• [10]Perdew John P,Burke Kieron,Ernzerhof Matthias.Generalized gradient approximation made simple[J].Physical Review Letters,1996,77(18):3865-3868.
• [11]李鹏博,潘荣凯,马丽,等.Mg2Sn的弹性性能和电子结构的第一性原理计算[J].广西大虚伪学报,2009,17:313-318.LI Peng-bo,PAN Rong-kai,MA Li,et al.Elastic and electronic properties of Mg2Sn from first-principles calculations[J].Journal of Guangxi University,2014,39(3):479-483.
• [12]Ganeshan S,Shang S L,Zhang H,et al.Elastic constants of binary Mg compounds from first-principles calculations[J].Intermetallics,2009,17:313-318.
• [13]Sahu B R.Electronic structure and bonding of ultralight Li Mg[J].Materials Science and Engineering B,1997,49:74-78.
• [14]毛萍莉,于波,刘正,等.Mg-Zn-Ca合金中AB2型金属件化合物电子结构的弹性性质的第一性原理计算[J].金属学报,2013,49(10):1227-1233.MAO Qing-li,Yu Bo,LIU Zheng et al.First-principles calculation of electronic structure and elastic property AB2 type intermetallics in Mg-Zn-Ca Alloy[J].Acta Metallurgica Sinica,2013,49(10):1227-1233.
• [15]王文静,刘子利,刘希琴,等.Mg-Er金属件化合物稳定性与电子结构的第一性原理研究[J].中国有色金属学报,2014,24(2):334-350.WANG Wen-jing,LIU Zi-li,LIU Xi-qin,et al.First-principles study onstructural stabilities and electronic structures of Mg-Er intermetallic compounds[J].The Chinese Journal of Nonferrous Metals,2014,24(2):334-350.
• [16]王矜奉.范希会,张承琚.固体物理[M].山东:山东大学出版社,2010.

文章评论(Comment)：