First principles calculations of the stability of the T2 and D88 phases in the V–Si–B system期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

First principles calculations of the stability of the T2 and D88 phases in the V–Si–B system

Affiliation:	1. Science et Ingénierie des Matériaux et Procédés, Grenoble INP, UJF, CNRS, 38402 Saint Martin d''Hères Cedex, France;2. Institut de Chimie Moléculaire et des Matériaux I.C.G., UMR-CNRS 5253, Université Montpellier II, Place E. Bataillon, 34095 Montpellier Cedex 5, France;1. Laboratoire de Physique de la Matière Condensée, Faculté des Sciences de Tunis, Tunis-El Manar University, 2092, Tunisia;2. King Khalid University, Faculty of Science, Physics, Department, P.O. Box 9004, Abha 61413, Saudi Arabia;3. Laboratoire de Physique des Rayonnements, Département de Physique, Faculté des Sciences, Université Badji Mokhtar, Annaba 23000, Algeria;1. Key Laboratory of Organo-Pharmaceutical Chemistry, Gannan Normal University, Jiangxi Province 341000, China;2. Yantai Automobile Engineering Professional College, Shandong Province 265500, China;1. Department of Chemistry and Biochemistry, Florida State University, Tallahassee, FL 32306, United States;2. National High Magnetic Field Laboratory, Florida State University, Tallahassee, FL 32310, United States;3. Brockhouse Institute for Materials Research, McMaster University, Hamilton, ON, Canada L8S 4M1;1. Department of Physics, Vivekananda College, Burdwan 713103, West Bengal, India;2. Materials Science Division, Department of Physics, The University of Burdwan, Golapbag, Burdwan 713104, West Bengal, India;3. Department of Materials Science, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032, India;1. Faculty of Material Science and Engineering, Kunming University of Science and Technology, Kunming, 650093, People''s Republic of China;2. National-Local Joint Engineering Laboratory for Technology of Advanced Metallic Solidification Forming and Equipment, Kunming, 650093, China;3. National Joint Engineering Research Center for Abrasion Control and Molding of Metal Materials, Henan University of Science and Technology, Luoyang, 471003, China;4. Department of Materials Science and Engineering, Pennsylvania State University, University Park, PA, 16802, USA;1. Applied Ion Beam Physics Laboratory, Institute of Modern Physics, Fudan University, Shanghai 200433, People’s Republic of China;2. School of Engineering, The University of Newcastle, University Drive, Callaghan, NSW 2308, Australia;3. School of Mathematical and Physical Sciences, The University of Newcastle, University Drive, Callaghan, NSW 2308, Australia;4. Department of Materials Science and Engineering, University of Wisconsin-Madison, WI 53706, United States

Abstract:	The crystal and electronic structures of D8_l-V₅SiB₂ and D8₈-V₅Si₃B ternary compounds have been investigated by means of first principle calculations. The calculated structural parameters are in very good agreement with the experimental data. The calculated values of the enthalpies of formation at T = 0 K of the D8_l-V₅SiB₂ and D8₈-V₅Si₃B ternary compounds are ?67.1 and ?62.1 kJ/mol of atoms respectively. The total and partial electronic densities of states show a strong hybridization between the B p states and V d states. The defect enthalpies of formation as well as the mixing enthalpies have been computed. These data are essential for the modeling of the D8_l and D8₈ phases in the V–Si–B ternary system. A partial V–VSi₂–VB isothermal section at 298 K is proposed.

Keywords:	A Intermetallics B Thermodynamic properties D Defects: point defects E Ab-initio calculations E Phase stability prediction E Electronic structure calculations
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