Effect of V, Nb, and Mo impurities on the stability of titanium phases
A systematic study of the atomic and electronic structure of three phases (α, β, and α'') of titanium doped with V, Nb, and Mo, depending on the impurity concentration, was performed using the projector augmented-waves method within the density functional theory. The features of the electronic structure soused by impurity elements are determined. The critical impurity concentrations at which structural transformations occur are established. A correlation between the critical impurity concentration and the density of valence electrons is revealed. It is shown that the β-stabilizing effect of vanadium is more pronounced than that of niobium, but weaker than that of Mo. The obtained trends agree with the available experimental results.
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Keywords
phase stability, electronic structure, density functional theory, titanium, impuritiesAuthors
| Name | Organization | |
| Kasparyan S.O. | Institute of Strength Physics and Materials Science of SB RAS | kasparyan@ispms.ru |
| Bakulin A.V. | Institute of Strength Physics and Materials Science of SB RAS | bakulin@ispms.ru |
| Kulkova S.E. | Institute of Strength Physics and Materials Science of SB RAS | kulkova@ispms.ru |
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