Ab initio investigation of ScMn2-H system
X. M. Du; P. Ma; W. D. Erdong
Source PublicationOptoelectronics and Advanced Materials-Rapid Communications
AbstractIn this study, a first-principles search for the possible hydrides with the prepreerence sites of hydrogen in AB(2) C14-type Laves structure was carried out for the Sc-Mn-H system. The obtained structural parameters were close to the available experimental results. Total energy was calculated by ab initio pseudopotential method within the generalized gradient approximation (GGA) to density functional theory (DFT). Formation energies of ScMn(2)Hx (x =0.75-3) hydrides are systematically investigated to analyze the influence of the hydrogen content and hydrogen sites in the alloy on the site preference of hydrogen in the hydrides on the basis of crystal and electronic structures and structural stability. The calculated results show that ScMn2H0.75 with the P3 space group has the highest stability for all hydrides. The density of states, the charge density distribution were investigated in order to get insight into the underlying mechanism for structural stability, electronic bonding nature of ScMn2Hx and the preference of hydrogen entering into C14-type Laves structure. The results show that the prepreerence site of H atom in C14-type Laves structures is 3d(x 2x z) site in P3 (No.143) space group.
description.department[du xiaoming] shenyang ligong univ, sch mat sci & engn, shenyang 110159, peoples r china. [ma ping ; wu erdong] chinese acad sci, inst met res, shenyang 110016, peoples r china. ; du, xm (reprint author), shenyang ligong univ, sch mat sci & engn, shenyang 110159, peoples r china. ;
KeywordScmn2hx Hydrogen Site Stability Electronic Structure First-principles Calculations Hydrogen Absorbing Properties Brillouin-zone Integrations Electronic-structure Deuterium Atoms Phase Alloy Hydrides Storage
Document Type期刊论文
Recommended Citation
GB/T 7714
X. M. Du,P. Ma,W. D. Erdong. Ab initio investigation of ScMn2-H system[J]. Optoelectronics and Advanced Materials-Rapid Communications,2014,8(3-4):292-299.
APA X. M. Du,P. Ma,&W. D. Erdong.(2014).Ab initio investigation of ScMn2-H system.Optoelectronics and Advanced Materials-Rapid Communications,8(3-4),292-299.
MLA X. M. Du,et al."Ab initio investigation of ScMn2-H system".Optoelectronics and Advanced Materials-Rapid Communications 8.3-4(2014):292-299.
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