金属间化合物Mg2Pb的电子结构和弹性性质-中国有色金属学报.PDFVIP

19 10 2009 10 Vol.19 No.10 The Chinese Journal of Nonferrous Metals Oct. 2009 1004-0609(2009)10-1835-05 Mg Pb 2 ( 650093) Mg Pb Voigt-Reuss-Hill 2 Mg Pb Mg Pb Mg 2p Pb 2 5d Mg 3s Pb 6p Pb 6s Mg MgPb Mg Pb Mg Pb 2 2 68.6 27.9 GPaPugh Mg Pb 2 Mg2Pb TB331 A Electronic structure and elastic properties of intermetallics Mg Pb 2 DUAN Yong-hua, SUN Yong, PENG Ming-jun, LU Li, ZHAO Ru-long (Key Lab of Advanced Materials of Yunnan Province, Kunming University of Science and Technology, Kunming 650093, China) Abstract: The electronic structure and the elastic properties of Mg2Pb were investigated by the first-principles method. The elastic modulus and shear modulus for Mg2Pb were calculated from the theoretical elastic constants by Voigt-Reuss-Hill averaging scheme. The results show that the major contribution to DOS of Mg and Pb are the 2p orbit of Mg and the 5d orbit of Pb, followed by the 3s orbit of Mg and the 6p orbit of Pb, the 6s orbit of Pb is the smallest one. There are a large number of charges around Mg, it has the characteristics of typical metal bond. Mg and Pb share some charges to form covalent bond, but the distortion of the charge at the junction is little; the proportion of covalent bond is less than the metal bond, Mg Pb is semimetal. The elastic modulu