Original paper
Comparative investigation on the stability, electronic structures and mechanical properties of Mo2FeB2 and Mo2NiB2 ternary borides by first-principles calculations
Abstract
This paper aims to systematically investigate the stability, electronic structures and mechanical properties of Mo2FeB2 and Mo2NiB2 ternary borides by the first-principles calculations. The models of Mo2FeB2, orthorhombic Mo2NiB2 (O-Mo2NiB2) and tetragonal Mo2NiB2 (T-Mo2NiB2) have been established and calculated. All three crystal lattices are thermodynamically and mechanically stable. O-Mo2NiB2 shows the highest bulk modulus (B), shear modulus...
Paper Details
Title
Comparative investigation on the stability, electronic structures and mechanical properties of Mo2FeB2 and Mo2NiB2 ternary borides by first-principles calculations
Published Date
Dec 1, 2019
Journal
Volume
15
Pages
102698 - 102698
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Notes
History