Phase stability and mechanical properties of rhenium borides by first‐principles calculations |
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| Authors: | Erjun Zhao Jinping Wang Jian Meng Zhijian Wu |
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| Institution: | 1. State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, People's Republic of China;2. Graduate School, Chinese Academy of Sciences, Beijing 100049, People's Republic of China;3. Department of Applied Chemistry, Qingdao Agricultural University, Qingdao 266109, People's Republic of China |
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| Abstract: | The phase stability and elastic properties of Re? B system were systematically investigated by use of the density functional theory. The formation enthalpies are negative for Re3B, Re7B3, Re2B, ReB, Re2B3, and ReB2, indicating that they are thermodynamically stable. Re7B3, Re2B, ReB, Re2B3, and ReB2 are mechanically stable. Combining the study of enthalpy and pressure relationship with the convex hull, it was found that the ground state phases are Re3B, Re7B3, and ReB2 at zero pressure, in agreement with the experimental observations. At the pressure of 90 GPa, Re3B, and ReB2 are the most stable phases. © 2010 Wiley Periodicals, Inc. J Comput Chem 2010 |
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| Keywords: | rhenium borides elastic properties phase stability high pressure first principles |
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