First principles study of ground-state properties of Laves phase ZrMn2 and its hydride

Zhi Sheng Nong; Yu Nong Lei; Jing Chuan Zhu

doi:10.1051/epjap/2018180045

First principles study of ground-state properties of Laves phase ZrMn₂ and its hydride

Zhi Sheng Nong
, Yu Nong Lei
, Jing Chuan Zhu

Shenyang Aerospace University
Harbin Institute of Technology

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Abstract

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.

Original language	English
Article number	84
Journal	EPJ Applied Physics
Volume	84
Issue number	1
DOIs	https://doi.org/10.1051/epjap/2018180045
State	Published - 1 Oct 2018
Externally published	Yes

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title = "First principles study of ground-state properties of Laves phase ZrMn2 and its hydride",

abstract = "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.",

author = "Nong, \{Zhi Sheng\} and Lei, \{Yu Nong\} and Zhu, \{Jing Chuan\}",

note = "Publisher Copyright: {\textcopyright} 2018 EDP Sciences.",

year = "2018",

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doi = "10.1051/epjap/2018180045",

language = "英语",

volume = "84",

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T1 - First principles study of ground-state properties of Laves phase ZrMn2 and its hydride

AU - Nong, Zhi Sheng

AU - Lei, Yu Nong

AU - Zhu, Jing Chuan

PY - 2018/10/1

Y1 - 2018/10/1

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/85056873884

U2 - 10.1051/epjap/2018180045

DO - 10.1051/epjap/2018180045

M3 - 文章

AN - SCOPUS:85056873884

SN - 1286-0042

VL - 84

JO - EPJ Applied Physics

JF - EPJ Applied Physics

IS - 1

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ER -

First principles study of ground-state properties of Laves phase ZrMn₂ and its hydride

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