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• W2944176768 startingPage "258" @default.
• W2944176768 abstract "The structural, electronic and elastic properties of LaNi5-xFex (x = 0.25, 0.5, 0.75, 1, 1.25) have been investigated employing the density functional theory with the generalized gradient approximation (GGA). The optimized results indicate that Fe prefers to substitute Ni atom in the 3 g site, and Fe replaces 2c site of Ni atom up to x = 1.25. The radius of 6 m interstitial site gradually increases as x goes from 0 to 1.25 due to volume expansion, which is one of the reasons for the increase of hydrogen storage. Combined with elastic constants and elastic modulus, the anti-pulverization ability of the La-Ni-Fe system enhances, and LaNi4.25Fe0.75 has the best anti-pulverization capability among six crystal structures. According to the density of states, the new peak appears at near -5 eV which is dominated by Fe-3d States. Based on the analysis of charge distributions and charge density differences, the sequence of interaction between atoms is Ni2c-Fe3g > Ni2c-Ni3g > Ni3g-Ni3g > Ni3g-Fe3g > La-Ni2c > La-Fe2c, while that of the interactions with H atom is as follows: Fe > Ni3g > Ni2c > La. The electron hybridization of H and La, Ni, Fe atoms form covalent bonds through electron transfer." @default.
• W2944176768 created "2019-05-16" @default.
• W2944176768 creator A5031315256 @default.
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• W2944176768 date "2019-07-01" @default.
• W2944176768 modified "2023-10-14" @default.
• W2944176768 title "First-principles study of structures, electronic and elastic properties of LaNi5−Fe (x: 0.25–1.25)" @default.
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• W2944176768 doi "https://doi.org/10.1016/j.jmgm.2019.04.014" @default.
• W2944176768 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31112820" @default.
• W2944176768 hasPublicationYear "2019" @default.
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