Theoretical prediction of the electronic structure,bonding behavior and elastic moduli of scandium intermetallics |
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| Affiliation: | 1. Department of Physics, Barkatullah University, Bhopal 462026, India;2. Department of Physics, Govt. M.L.B. Girls P.G. College, Bhopal 462002, India;1. Experimental Nuclear Physics Department, Nuclear Research Centre, P.O. 13759, Cairo, Egypt;2. Institute of High Energy Physics, CAS, Beijing 100049, China;3. Basic Sciences Dept., October High Institute For Engineering & Technology, 3rd District, October City, Egypt;4. Department of Physics, Karnatak University, Dharwad 580003, India;1. Department of Physics, Panjab University, Chandigarh, 160014, India;2. Department of Physics, Sri Guru Gobind Singh College, Chandigarh, 160019, India;3. Physics Department, Faculty of Science, King Abdulaziz University, P. O. Box 80203, Jeddah, 21589, Saudi Arabia;1. Department of Physics, Panjab University Chandigarh, 160014, India;2. Department of Physics, Pachhunga University College, Aizawl, 796001, India;1. School of Materials Science and Engineering, Central South University, Changsha 410083, PR China;2. State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, PR China;3. School of Locomotive and Rolling Stock, Hunan Vocational College of Railway Technology, Zhuzhou 412000, PR China;4. Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802, USA;1. School of Materials Science and Engineering, Southwest Petroleum University, Chengdu 610500, China;2. State Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metals, Kunming 650106, China;1. Department of Physics, School of Chemical Engineering and Physical Sciences, Lovely Professional University, Phagwara - 144411, Punjab, India;2. Laboratoire de Physique Quantique de la matière et de Modélisation Mathematique (LPQ3M), Universite de Mascara, Mascara - 29000, Algerie;3. Department of Physics, Govt. Motilal Vigyan Mahavidyalaya, Bhopal - 462008, MP, India |
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| Abstract: | We report the structural, electronic, bonding, elastic and mechanical properties of nine scandium intermetallic compounds, ScTM (TM = Co, Rh, Ir, Ni, Pd, Pt, Zn, Cd and Hg), using ab initio density functional theory with the generalized gradient approximation for exchange and correlation potentials. The calculated structural parameters, such as the lattice constant (a0), bulk modulus (B) and its pressure derivative (B0) and elastic constants, are calculated using the CsCl-(B2 phase) structure. The electronic and bonding properties of the ScX compounds are quantitatively analyzed using band structures, DOS, Fermi surfaces and contour plots. The mechanical properties and ductile behaviors of these compounds are also predicted based on the calculated elastic constants. |
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| Keywords: | A. Intermetallics, miscellaneous B. Brittleness and ductility B. Elastic properties B. Electronic structure of metals and alloys B. Mechanical properties at ambient temperature E. Ab-initio calculations |
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