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Solid State Sciences 11 (2009) 2156–2161 Contents lists available at ScienceDirect Solid State Sciences journal homepage: /locate/ssscie Structural, elastic and electronic properties of b0 phase precipitate in Mg–Gd alloy system investigated via ?rst-principles calculation Ping Chen a, Dong-Lin Li a, Jian-Xiong Yi a,LiWenb, Bi-Yu Tang a,b,*, Li-Ming Peng c, Wen-Jiang Ding c a Key Laboratory of Low Dimensional Materials Application Technology of Ministry of Education, Department of Physics, Xiangtan University, Hunan Province 411105, China b School of Chemistry and Chemical Engineering, Guangxi University, Nanning, 530004, China c Light Alloy Net Forming National Engineering Research Center, School of Materials Science and Engineering, Shanghai Jiaotong University, Shanghai 200030, China article info abstract Article history: The b0 phase precipitate in Mg–Gd alloy system has been investigated by means of ?rst-principles Received 12 June 2009 calculation within the generalized gradient approximation. The lattice parameters are determined Received in revised form theoretically by structural optimization of full relaxation, and the Mg7Gd is found to be energetically 10 August 2009 more stable compared with the Mg Gd from the calculated formation energy. The nine independent Accepted 12 August 2009 15 elastic constants are calculated, indicating the proposed Mg Gd structure in literature is mechanically Ava