NDLI: First principles calculations of electronic properties and mechanical properties of bcc molybdenum and niobium

Content Provider	Springer Nature Link
Author	Liu, Zenghui Shang, Jiaxiang
Copyright Year	2011
Abstract	The first principles calculations based on the density functional theory are performed to study the elastic properties and mechanical properties on Mo and Nb. It is found that the C $_{11}$, C $_{12}$ and C $_{44}$ of metal Mo and the C $_{11}$ and C $_{12}$ of Nb are consistent with that of the experimental value and other calculated results. However, C $_{44}$ of Nb is underestimated. In order to probe the reason why the C $_{44}$ would be underestimated by theoretical calculation, we calculated the density of sated and Fermi surface of metal Nb and Mo. It is found that the most probable reason of underestimate C $_{44}$ is related to the nesting properties of the Fermi surface which produce a Van Hove singularity in the electronic density of the state closed to the Fermi level. The ideal tensile strengths along [111] direction of bcc Mo and Nb is calculated. It is found that both materials exhibit dissimilar mechanical behaviors: the stress of Nb exists a turning point at the strain 8%, which is different from the behavior of Mo.
Starting Page	354
Ending Page	358
Page Count	5
File Format	PDF
ISSN	10010521
Journal	Rare Metals
Volume Number	30
Issue Number	1
e-ISSN	18677185
Language	English
Publisher	Nonferrous Metals Society of China
Publisher Date	2011-11-16
Publisher Place	Springer Berlin Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	elastic constants first-principle Nb and Mo ideal tensile strength Surfaces and Interfaces, Thin Films Ceramics, Glass, Composites, Natural Methods Metallic Materials Physical Chemistry Inorganic Chemistry Nanotechnology
Content Type	Text
Resource Type	Article
Subject	Materials Chemistry Metals and Alloys Physical and Theoretical Chemistry Condensed Matter Physics

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