Stability,elasticity and electronic structures of Co-Zr binary intermetallic compounds |
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| Authors: | KR Li W F Lu D Şopu B Sarac JH Yi |
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| Institution: | 1. Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming, People’s Republic of China;2. Institute of Materials Science, Technische Universit?t Darmstadt, Darmstadt, Germany;3. Erich Schmid Institute of Materials Science, Austrian Academy of Sciences Leoben, Austria;4. Erich Schmid Institute of Materials Science, Austrian Academy of Sciences Leoben, Austria |
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| Abstract: | ABSTRACTThe structural properties, enthalpies of formation and entropic temperatures of five stable Co-Zr intermetallics were systematically investigated by first-principles calculations. The calculated enthalpy of formation was used to measure the phase stability of the Co-Zr intermetallic compounds, and the results reveal that CoZr has the highest phase stability among these Co-Zr compounds. Considering the change of temperature, the entropic temperature TS was used to illustrate the high-temperature stability of the Co-Zr intermetallic compounds. Additionally, the elastic constants, anisotropy indexes and Debye temperatures have been calculated. According to the calculated anisotropy indexes, CoZr2 has the highest elastic anisotropy among the Co-Zr binary compounds. Furthermore, the bonding characteristics of these compounds have also been investigated by calculating the electronic structures. |
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| Keywords: | First-principles Co-Zr alloys stability elasticity electronic structures |
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