Structural,mechanical and electronic properties of transition metal hydrides MH2 (M = Ti,Zr, Hf,Sc, Y,La, V and Cr) |
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| Affiliation: | 1. Materials Physics Research Institute, School of Physics, University of the Witwatersrand, Wits, Johannesburg 2050, South Africa;2. DST/NRF Centre of Excellence in Strong Materials, University of the Witwatersrand, Wits, Johannesburg 2050, South Africa;3. Institute for Chemical Technologies and Analytics, Vienna University of Technology, Vienna, Austria;1. State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing 100083, China;2. Department of Microstructure Physics and Alloy Design, Max-Planck-Institut für Eisenforschung GmbH, Max-Planck-Straße 1, Düsseldorf 40237, Germany;3. Department of Materials, Royal School of Mines, Imperial College, Prince Consort Road, London SW7 2BP, United Kingdom;4. Department of Mechanical Engineering, Technical University of Denmark, Kongens Lyngby DK-2800, Denmark;5. X-ray Science Division, Advanced Photon Source, Argonne National Laboratory, Argonne, IL 60439, United States |
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| Abstract: | First-principles calculations have been carried out to investigate the structural, mechanic and electronic of transition metal hydrides MH2 (M = Ti, Zr, Hf, Sc, Y, La, V and Cr). It is found that TiH2 is mechanically unstable because of a negative C44 = −21.31 GPa and C11–C12 < 0, the same behavior can be found in MH2 (M = Zr, Hf, and Y) compounds. Also there is a strong interaction between M (Ti, Zr, Hf, Sc, Y, La, V and Cr) and H. On the other hand, the H–H bond orders are always negative or nil reason of brittleness. |
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