First-principles calculations of the stability and hydrogen storage behavior of C14 Laves phase compound TiCrMn |
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| Institution: | 1. School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, Heilongjiang, China;2. National Key Laboratory for Precision Hot Processing of Metals, Harbin Institute of Technology, Harbin 150001, Heilongjiang, China;1. Chemistry Division, Bhabha Atomic Research Centre, Mumbai 400 085, India;2. Materials Science Division, Bhabha Atomic Research Centre, Mumbai 400 085, India;1. School of Materials Science and Engineering, Key Laboratory of Advanced Energy Storage Materials of Guangdong Province, South China University of Technology, Guangzhou, 510641, PR China;2. Department of Materials Science, Fudan University, Shanghai, 200433, PR China;3. School of Materials Science and Engineering, Anhui University of Technology, Maanshan, Anhui, 243002, PR China;4. Key Laboratory for Fuel Cell Technology in Guangdong Province, Guangzhou, 510641, PR China;5. China-Australia Joint Laboratory for Energy & Environmental Materials, South China University of Technology, Guangzhou, 510641, PR China;1. State Key Laboratory of Silicon Materials, School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, PR China;2. College of Naval Architecture and Mechanical-electrical Engineering, Zhejiang Ocean University, Zhoushan 316000, PR China;3. Institute of Energy Materials and Technology, General Research Institute for Non-ferrous Metals, Beijing 100088, PR China;4. Key Laboratory of Advanced Materials and Applications for Batteries of Zhejiang Province, Hangzhou 310013, PR China |
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| Abstract: | The structural, elastic properties, electronic structure and hydrogen storage behavior of TiCrMn with a hexagonal C14 structure were investigated by the first-principles calculations within the frame work of DFT. The calculated lattice constants were consistent with the experimental values, and obtained cohesive energy and formation enthalpy showed TiCrMn is of the structural stability. These results also indicated that Mn atoms would optionally substitute on the Cr sites of TiCr2 phase to form the ternary intermetallic TiCrMn. The five independent elastic constants as well as polycrystalline elastic parameters (bulk modulus B, shear modulus G, Young's modulus E, Poisson's ratio ν and anisotropy value A) were calculated, and then the ductility and elastic anisotropy of TiCrMn were discussed in details. Furthermore, the electronic DOS and charge density distribution of TiCrMn were also calculated, which revealed the underlying mechanism of structural stability and chemical bonding. Finally, the binding energy of hydrogen in hydride TiCrMn(H3) was investigated, confirming the better hydrogen storage behavior of C14 Laves phase TiCrMn. |
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| Keywords: | First-principles Phase stability Hydrogen storage behavior TiCrMn compound |
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