Structural,electronic and elastic properties of the Laves phases WFe2, MoFe2, WCr2 and MoCr2 from first-principles |
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| Affiliation: | 1. College of Mechanical Engineering, Yanshan University, Qinhuangdao 066004, China;2. State Key Laboratory of Metastable Material Science and Technology, Yanshan University, Qinhuangdao 066004, China;3. College of Science, Yanshan University, Qinhuangdao 066004, China;1. School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China;2. College of Physics and Electronic Engineering, Guangxi Teachers Education University, Nanning 530001, China;1. Key Laboratory of Near Net Forming of Jiangxi Province, Nanchang University, Nanchang 330031, PR China;2. National Engineering Research Center of Light Alloys Net Forming, Shanghai Jiao Tong University, Shanghai 200240, PR China;3. State Key Laboratories of Metal Matrix Composite, Shanghai Jiao Tong University, Shanghai 200240, PR China;1. School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China;2. Department of Physics, Xiangtan University, Hunan Province 411105, China;1. Materials Modeling and Development Laboratory, National University of Science and Technology ‘MISIS’, Moscow, 119049, Russia;2. Freiberg University of Mining and Technology, Freiberg, Sachsen, 09599, Germany;3. Baikov Institute of Metallurgy and Material Science of the Russian Academy of Sciences, Moscow, 119991, Russia;4. IFUM - Institute of Forming Technology and Machines, Leibniz Universitaet Hannover, An der Universitaet 2, Garbsen, 30823, Germany;5. National Research Nuclear University MEPhI, Moscow, 115409, Russia;6. Linköping University, Linköping, 581 83, Sweden |
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| Abstract: | A theoretical analysis of the phase stability, electronic and mechanical properties, and Debye temperatures of the C14-type Laves phases (WFe2, MoFe2, WCr2 and MoCr2) has been presented from density functional theory. The phase stability follows the order: WFe2>MoFe2>WCr2>MoCr2. An exchange of electrons takes place between Fe and W/Mo atoms, and there is also electron transfer between Cr and W/Mo. The W–W and Mo–Mo bonds are of the valence character, while the Fe–W/Mo and Cr–W/Mo bonds are of ionic character. The bonding force of A–A is greater than that of A–B in C-14 AB2 type Laves phases (WFe2, MoFe2, WCr2 and MoCr2). The ductility of MoCr2 is higher than others. The hardness of WFe2 (14.1 GPa) is the highest, and the hardness of MoCr2 is the lowest. The incompressibility for these laves phases along c-axis is larger than that along a-axis. The Debye temperature (θD) of MoFe2 is 619 K, which is the highest in those phases. These laves phases also have high melting points, which follows the order: WFe2>MoFe2>WCr2>MoCr2. |
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| Keywords: | Phase stability Electronic distribution Mechanical properties First principles |
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