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• W2900972884 startingPage "10901" @default.
• W2900972884 abstract "The structural stability, elastic properties and bonding behavior of Laves phase ZrMn 2 with C14, C15 and C36 structures as well as its hydride ZrMn 2 -H 3 considering ferromagnetic (FM) ordering state were investigated by the first principles calculations. The calculated formation enthalpies and mechanical stability confirmed C14 structure is the stable crystal for ZrMn 2 in FM ground state. A better hydrogen storage behavior of C14 phase ZrMn 2 was predicted due to the obtained lower binding energy of hydrogen in ZrMn 2 -H 3 . In addition, there would be transformation of elastic behavior from ductility to brittleness, and increasing isotropy for ZrMn 2 when H atoms are absorbed into 12 k sites of crystal structure to form hydride ZrMn 2 -H 3 . The calculated density of states, charge density distributions and Mulliken populations revealed that additional hybridizations and covalent interaction between Zr and H atoms would be introduced with the absorption of H atoms in C14-phase ZrMn 2 ." @default.
• W2900972884 created "2018-11-29" @default.
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• W2900972884 date "2018-10-01" @default.
• W2900972884 modified "2023-10-14" @default.
• W2900972884 title "First principles study of ground-state properties of Laves phase ZrMn2 and its hydride" @default.
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• W2900972884 doi "https://doi.org/10.1051/epjap/2018180045" @default.
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