First principles study of structural,electronic, elastic and thermal properties of YX (X = Cd,In, Au,Hg and Tl) intermetallics |
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| Affiliation: | 1. Department of Physics, Govt. M. L. B. Girls P. G. College, Bhopal 462002, Madhya Pradesh, India;2. Crystal Growth Centre, Anna University, Chennai 600025, India;3. Department of Physics, Barkatullah University, Bhopal 462026, Madhya Pradesh, India;1. Department of Physics, Lanzhou City University, Lanzhou 730070, PR China;2. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, PR China;3. School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, PR China;1. Ahi Evran University, Education Faculty, Science Education Department, 40100 Kırşehir, Turkey;2. Central Research and Practice Laboratory (AHİLAB), Ahi Evran University, 40100 Bağbaşı-Kırşehir, Turkey;3. Department of Physics, Faculty of Science, Gazi University, 06500 Ankara, Turkey;4. Department of Physics, Faculty of Science, University of M’sila, 28000 M’sila, Algeria;1. Ahi Evran University, Education Faculty, Science Education Department, 40100 Kırşehir, Turkey;2. Department of Physics, Faculty of Science, University of M''sila, 28000 M''sila, Algeria;3. Department of Physics, Faculty of Science, Gazi University, 06500 Ankara, Turkey;4. Department of Physics, Faculty of Science, Ankara University, 06100 Ankara, Turkey;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. Department of Physics, Government M.L.B. Girls P.G. Autonomous College, Bhopal 462002, India;2. Department of Physics, National Defence Academy, Pune 411023, India;3. Department of Physics, Barkatullah University, Bhopal 462026, India;1. Department of Physics, Govt. M.L.B. Girls P.G. Autonomous College, Bhopal 462002, India;2. Department of Physics, National Defence Academy, Pune 411023, India;3. Department of Physics, Barkatullah University, Bhopal 462026, India |
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| Abstract: | The structural, electronic, elastic and thermal properties of YX (X = Cd, In, Au, Hg and Tl) intermetallic compounds crystallizing in B2-type structure have been studied using first principles density functional theory within generalized gradient approximation (GGA) for the exchange correlation potential. Amongst all the YX compounds, YIn is stable in distorted tetragonal (P4/mmm) CuAu-type structure at ambient pressure with very small energy difference of 0.00681 Ry. but it undergoes to CsCl-type (B2 phase) structure at 23.3 GPa. Rest of the compounds are stable in B2 structure at ambient condition. The values of elastic moduli as a function of pressure are also reported. The ductility of these compounds has been analyzed using the Pugh rule. Our calculated results indicate that YTl is the most ductile amongst all the B2-YX compounds. YAu is the hardest and less compressible compound due to the largest bulk modulus. The elastic properties such as Young's modulus (E), Poisson's ratio (σ) and anisotropic ratio (A) are also predicted. The anisotropic factor is found to be unity for YHg which shows that this compound is isotropic. |
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