Theoretical investigation on electronic structure and mechanical properties of cubic crystallographic structures with point defects in Al-based alloys |
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| Authors: | LM Dong ZD Han YL Wang W Li XY Zhang |
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| Institution: | 1. College of Materials Science and Engineering, Harbin University of Science and Technology, Harbin 150040, China;2. Key Laboratory of Engineering Dielectrics and Its Application, Ministry of Education, Harbin University of Science and Technology, Harbin 150080, China;1. Pontifical Catholic University of Rio Grande do Sul – PUCRS, Faculty of Engineering, Porto Alegre, RS, Brazil;2. Federal University of Rio Grande do Sul – UFRGS, Department of Metallurgy, Foundry Laboratory, Porto Alegre, RS, Brazil;3. University of Campinas – UNICAMP, Department of Materials Engineering, Campinas, SP, Brazil;1. State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China;2. Sino-German Cooperation Group “Microstructure in Al alloys”, Central South University, Changsha 410083, China;3. INSTN, CEA Saclay, 91191 Gif-Sur-Yvette Cedex, France;1. National Research and Technological University “MISIS”, Leninsky pr. 4, Moscow 119049, Russia;2. UC RUSAL, 13/1, Nikoloyamskaya st., Moscow 109240, Russia;1. School of Materials Science and Engineering, Central South University, Changsha, 410083, China;2. Hubei Nuclear Solid Physics Key Laboratory, Department of Physics, Wuhan University, Wuhan, 430072, China;3. Light Alloy Research Institute, Central South University, Changsha, 410083, China;4. National Collaborative Innovation Center of Advanced Nonferrous Structural Materials and Manufacturing, Central South University, Changsha, 410083, China;1. State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China;2. Sino-German Cooperation Group “Microstructure in Al alloys”, Central South University, Changsha 410083, China;3. State Key Lab of Solidification Processing, North-Western Polytechnic University, Xi''an 710072, China;1. Instituto de Investigaciones Metalúrgicas, UMSNH, Edificio U., Ciudad Universitaria, Morelia, Mich 58000, Mexico;2. Facultad de Química, UNAM, Circuito Exterior, Ciudad Universitaria, México DF 04510, Mexico |
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| Abstract: | Electronic structure and mechanical properties of cubic crystallographic structures with point defects in Al-based alloys are investigated using the first-principles calculations. Equilibrium structural parameters and mechanical parameters such as bulk modulus, shear modulus, Young's modulus, Poisson's ratio and anisotropy are calculated and agreed well with experimental values. Effects of point defects on the electronic structures and mechanical properties of such cubic phases are further analyzed and discussed in view of the charge density and the density of states. |
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