Ab initio studies of the structural,elastic, electronic and thermal properties of NiTi2 intermetallic |
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| Institution: | 1. Department of Physics, Yokohama National University, 79-5 Tokiwadai, Hodogaya-ku, Yokohama, Kanagawa 240-8501, Japan;2. Dassault Systèmes K. K., ThinkPark Tower, 2-1-1 Osaki, Shinagawa-ku, Tokyo 141-6020, Japan;3. National Institute for Materials Science (NIMS), 1-2-1 Sengen, Tsukuba 305-0047, Japan;4. Department of Physics, Birla Institute of Technology and Science Pilani, Zuarinagar, Goa 403726, India;1. State Key Laboratory for Mechanical Behavior of Materials, Xi''an Jiaotong University, Xi''an, 710049, China;2. State Key Laboratory of Electric Insulation and Power Equipment, Xi''an Jiaotong University, Xi''an, 710049, China;3. College of Materials Science and Engineering, Xi''an University of Science and Technology, Xi''an, 710054, China;4. National Joint Engineering Research Center for Abrasion Control and Molding of Metal Materials, Henan University of Science and Technology, Luoyang, 471023, China;1. Department of Physics, Banasthali Vidyapith, Banasthali, Rajasthan, 304022, India;2. School of Engineering and Technology, Jaipur National University, Jaipur, Rajasthan, 302017, India;3. Department of Computer Engineering and Applications, G. L. A. University, Mathura, 281406, India;4. Department of Natural and Applied Sciences, Glocal University, Saharanpur, 247232, India;1. Laboratoire d''Etudes des Surfaces et Interfaces des Matériaux Solides (L.E.S.I.M.S), Département de Physique, Faculté des Sciences, Université de Setif 1, 19000 Setif, Algeria;2. Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif 1, 19000 Setif, Algeria;3. Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, 29000 Mascara, Algeria;4. Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia;5. Department of Physics, Faculty of Science, University of Setif 1, 19000 Setif, Algeria;6. Institute of Nano Electronic Engineering, Universiti Malaysia Perlis, 01000 Kangar, Perlis, Malaysia |
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| Abstract: | First principles calculations were performed in the framework of the density functional theory (DFT) using the Full Potential–Linear Augment Plane Wave method (FP–LAPW) within the generalized gradient approximation (GGA) to predict the structural, electronic, elastic and thermal properties of NiTi2 intermetallic compound. By using the Wien2k all-electron code, calculations of the ground state and electronic properties such as lattice constants, bulk modulus, presure derivative of bulk modulus, total energies and density of states were also included. The elastic constants and mechanical properties such as Poisson’s ratio, Young’s modulus and shear modulus are estimated from the calculated elastic constants of the single crystal. Through the quasi-harmonic Debye model, the preasure and temperature dependences of the linear expansion coefficient, bulk modulus and heat capacity have been investigated. Finally, the Debye temperature has been estimated from the average sound velocity according to the predicted polycrystal bulk properties and from the single crystal elastic constants. |
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| Keywords: | Elastic properties |
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