First principles study of ground-state properties of Laves phase ZrMn 2 and its hydride

• Published in: European physical journal. Applied physics Vol. 84; no. 1; p. 10901
• Main Authors: Nong, Zhi-Sheng, Lei, Yu-Nong, Zhu, Jing-Chuan
• Format: Journal Article
• Language: English
• Published: 01.10.2018
• ISSN: 1286-0042; 1286-0050
• DOI: 10.1051/epjap/2018180045

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 .