Structural,elastic, and lattice dynamical properties of YB2 compound |
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| Authors: | H. Ozisik E. Deligoz K. Colakoglu Y.O. Ciftci |
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| Affiliation: | 1. Aksaray University, Department of Physics, 68100 Aksaray, Turkey;2. Gazi University, Department Of Physics, Teknikokullar, 06500 Ankara, Turkey;1. Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China;2. Aerospace Research Institute of Materials and Processing Technology, Beijing 100076, China;1. CNR-ISTEC, National Research Council of Italy - Institute of Science and Technology for Ceramics, Via Granarolo 64, 48018 Faenza, Italy;2. Key Laboratory of Advanced Technologies of Materials, Ministry of Education, School of Materials Science and Engineering, Southwest Jiaotong University, Chengdu 610031, China;1. College of Materials and Chemistry & Chemical Engineering, Chengdu University of Technology, Chengdu 610059, PR China;2. The Mineral Resources Chemistry Key Laboratory of Sichuan Higher Education Institutions, Chengdu University of Technology, Chengdu 610059, PR China |
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| Abstract: | ![]()
In this work, density functional theory calculations on the structural, mechanical, lattice dynamical, and thermodynamical properties of YB2 in AlB2-type and monoclinic (C2/m) structures are reported. The local density approximation has been used for modeling exchange–correlation effects. We have predicted the lattice constants, bulk modulus, elastic constants, shear modulus, Young’s modulus, Poison’s ratio, Debye temperature, and sound velocities. Furthermore, the phonon dispersion curves, corresponding phonon density of states, some thermodynamical quantities such as internal energy, entropy, heat capacity, and their temperature-dependent behaviors are presented. Our structural and some other results are in agreement with the available experimental and theoretical data. |
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