Theoretical investigation of new type of ternary magnesium alloys AMgNi4 (A=Y,La, Ce,Pr and Nd) |
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| Authors: | Ji-Wei Wang Fang Yang Tou-Wen Fan Bi-Yu Tang Li-Ming Peng Wen-Jiang Ding |
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| Institution: | 1. Department of Physics, Xiangtan University, Hunan Province 411105, PR China;2. School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, PR China;3. Light Alloy Net Forming National Engineering Research Center, School of Materials Science and Engineering, Shanghai Jiaotong University, Shanghai 200030, PR China;1. Department of Automation and computing in Metallurgy, Vysoká ?kola báňská-Technical Univerzity of Ostrava, 17. listopadu 15, Ostrava-Poruba 708 00, Czech Republic;2. The Foundry Research Institute, Poland;3. AGH University of Science and Technology, Poland;1. GRINM Group Co., Ltd., National Engineering Research Center of Nonferrous Metals Materials and Products for New Energy, 100088, China;2. GRIMAT Engineering Institute Co., Ltd., 101407, China;3. Institute for Advanced Materials and Technology, University of Science & Technology Beijing, 100083, China;1. State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao, 066004, PR China;2. College of Environmental and Chemical Engineering, Yanshan University, Qinhuangdao, 066004, PR China;3. Department of Chemistry, Oregon State University, Corvallis, OR, 97331-4003, United States;1. College of Chemistry and Chemical Engineering, Henan Polytechnic University, Jiaozuo 454000, PR China;2. State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, PR China;3. School of Materials Science & Engineering, Henan Polytechnic University, Jiaozuo 454000, PR China;4. School of Mechanical Engineering, Yangzhou University, Yangzhou 225127, PR China |
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| Abstract: | New ternary magnesium alloys AMgNi4 (A=Y, La, Ce, Pr and Nd) have been studied by First-Principles calculations within the generalized gradient approximation. The optimized structural parameters were in good agreement with the available experimental data. The calculated cohesive energies and formation enthalpies showed that these alloys had strong structural stability. Then the elastic constants Cij of these AMgNi4 alloys were calculated, and the bulk modulus B, shear modulus G, Young's modulus E, Poisson's ratio ν and anisotropy value A of polycrystalline materials were derived from the elastic constants, the related mechanical properties were further discussed. The electronic structures were also calculated to reveal the underlying mechanism for the structural stability and the elastic property. |
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