Electronic structure,phase stability and elastic properties of ruthenium based four intermetallic compounds: Ab-initio study |
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| Affiliation: | 1. Department of Physics, Government M.L.B. Girls P.G. College, Bhopal 462-002, India;2. Department of Physics, Barkatullah University, Bhopal 462-026, India;1. Research Scholar, Department of Physics, Govt. Arts College, Kumbakonam, Tamilnadu 612 002, India;2. Department of Physics, Meenakshi Ramasamy Arts & Science College, Thathanur, Ariyalur (DT), TN 621 804, India;3. Department of Physics, Govt. Arts College, Kumbakonam, Tamilnadu 612 002, India;4. Research Centre for Solar Energy, Department of Physics, Koneru Lakshmaiah Education Foundation, Green Fields, Guntur District, Vaddeswaram, Andhra Pradesh 522502, India;5. Mechanical Engineering Department, Government Engineering College Patan, Gujarat, India;6. Department of Electronics and Communication Engineering, Swami Keshvanand Institute of Technology, Ramnagariya Rd, Shivam Nagar, Jagatpura, Jaipur, Rajasthan 302017, India;1. School of Material Sciences and Engineering, Hebei University of Technology, Tianjin 300130, PR China;2. Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100080, PR China;3. Condensed Matter and Sustainable Development Laboratory, Physics Department, University of Sidi-Bel-Abbès, 22000 Sidi-Bel-Abbès, Algeria;4. Department of Materials Science and Engineering, The University of Tennessee, Knoxville, TN 37996, USA;1. Department of Nanoscience and Nanoengineering, South Dakota School of Mines and Technology, Rapid City, SD 57701, United States;2. IPG Photonics Corporation, Oxford, MA 01540, United States;3. Department of Physics and Astronomy, Brigham Young University, Provo, UT 84602, United States;1. National Key Laboratory for Precision Hot Processing of Metals & School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China;2. School of Mechatronics Engineering, Harbin Institute of Technology, Harbin 150001, China;3. Centre for Precision Manufacturing, Department of Design, Manufacture and Engineering Management, The University of Strathclyde, Glasgow G1 1XJ, UK;1. Aksaray University, Education Faculty, Department of BOTE, 68100 Aksaray, Turkey;2. Aksaray University, Department of Physics, 68100 Aksaray, Turkey;3. Gazi University, Department of Physics, Teknikokullar, 06500 Ankara, Turkey |
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| Abstract: | The structural, electronic and elastic properties of four RuX (X = Sc, Ti, V and Zr) intermetallic compounds have been investigated by using density functional theory within full potential linearized augmented plane wave method and using generalized gradient approximations in the scheme of Perdew, Burke and Ernzrhof (PBE), Wu and Cohen (WC) and Perdew et al. (PBEsol) for the exchange correlation potential. The relative phase stability in terms of volume-energy and enthalpy-pressure for these compounds is presented for the first time in three different (B1, B2 and B3) structures. The total energy is computed as a function of volume and fitted to Birch equation of states to find the ground state properties such as lattice constant (a0), bulk modulus (B) and its pressure derivative (B′). It is found that the lattice parameters in B2-phase agree well with the existing experimental and previous theoretical results. The second order elastic constants (SOECs) are also predicted for the above compounds. All the four compounds show ductile behavior. The ductility of these compounds has been analyzed using Pugh's rule. From the plots of electronic density of states (DOS), it can be concluded that these intermetallic compounds are metallic in nature. |
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| Keywords: | B. Brittleness and ductility B. Density functional theory B. Mechanical properties B. Elastic properties E. Ab-initio calculations |
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