Eur. Phys. J. Appl. Phys.
Volume 84, Number 1, October 2018
|Number of page(s)||12|
|Section||Physics of Energy Transfer, Conversion and Storage|
|Published online||16 November 2018|
First principles study of ground-state properties of Laves phase ZrMn2 and its hydride
School of Materials Science and Engineering, Shenyang Aerospace University,
Liaoning, PR China
2 School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, Heilongjiang, PR China
* e-mail: firstname.lastname@example.org
Received in final form: 4 August 2018
Accepted: 10 October 2018
Published online: 16 November 2018
The structural stability, elastic properties and bonding behavior of Laves phase ZrMn2 with C14, C15 and C36 structures as well as its hydride ZrMn2-H3 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 ZrMn2 in FM ground state. A better hydrogen storage behavior of C14 phase ZrMn2 was predicted due to the obtained lower binding energy of hydrogen in ZrMn2-H3. In addition, there would be transformation of elastic behavior from ductility to brittleness, and increasing isotropy for ZrMn2 when H atoms are absorbed into 12k sites of crystal structure to form hydride ZrMn2-H3. 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 ZrMn2.
© EDP Sciences, 2018
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