Mg-Zn-Ca合金中AB2型金属间化合物电子结构和弹性性质的第一性原理计算.pdfVIP

4910 Vol.49 No.10 2013 101227?1233 ACTA METALLURGICA SINICA Oct. 2013 pp.1227?1233 Mg?Zn?Ca AB 2   ,  110870 , Mg Sn, Mg Ca MgZn 2 2 2 , , Mg Sn2 Mg Sn, Mg Ca MgZn DOS, 2 2 2Mg Sn, Mg Ca MgZn, B , G, Young’sE Poisson 2 2 2 u ν ,, Mg Sn , Mg Ca MgZn , Mg Sn, MgZn. 2 2 2 2 2 , , ,, TG146.2A 0412?1961201310?1227?07 FIRST?PRINCIPLES CALCULATION OF ELECTRONIC STRUCTURE AND ELASTIC PROPERTY OFAB 2 TYPE INTERMETALLICSIN Mg?Zn?Ca ALLOY MAO Pingli, YU Bo, LIU Zheng, WANG Feng, JU Yang School of Materials Science and Engineering, Shenyang University of Technology, Shenyang 110870 Correspondent: MAO Pingli, professor, Tel: , E-mail: pinglimao@ Supported by National Key Technology Research and Development Program Nos.2011BAE22B01 and 2011BAE22B06 and Program for Liaoning Innovative Research Team in University Manuscript received 2013?05?13, in revised form 2013?07?22 ABSTRACT Electronic structure and elastic properties of Mg Sn, Mg Ca and MgZn phases were 2 2 2 investigated by means of ?rst?principles calculations from CASTEP program based on density func- tional theory DFT. The calculated lattice parameters were in good agreementwith the experimental and literature values. The calculated heats of formation and cohesive energies show that Mg Sn has 2 the strongest alloying ability and structural stability. The density of states DOS of Mg Sn, Mg Ca 2 2 and MgZn phases were calculated to analyze the mechanism of structural stability and mechanical 2 properties. The calculated band structures show that Mg Sn phase has the widest bandgap. The 2 electron density di?erence indicate that bonding characteristics of Mg Sn, Mg Ca and MgZn phases 2 2 2 were all covalent bond, ionic bond and metallic bond. The elastic constants of Mg Sn, Mg Ca and 2 2 MgZn phases are calculated, the bulk moduli, shear moduli, Young’s moduli and Poisson’s ratio are 2 then derived. Bulk moduli is assumed to be the ability of material resistance to volume change by applied stress, th