First-principles calculations for the mechanical properties of Ti-Nb-B₂ solid solutions

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• 作者：N.R. Mediukh^a ; P.E.A. Turchi^b ; V.I. Ivashchenko^a ; V.I. Shevchenko^a ; ^{shev@materials.kiev.ua}
• 关键词：Ti-Nb-B2 solid solutions ; First-principles calculations ; Electronic and phonon states ; Thermodynamical properties
• 刊名：Computational Materials Science
• 出版年：2017
• 出版时间：March 2017
• 年：2017
• 卷：129
• 期：Complete
• 页码：82-88
• 全文大小：771 K
• 卷排序：129

文摘

The calculations confirmed the formation of a continuous series of solid solutions. The stabilization of the alloys occurs due to the Ti-Nb interaction. The density of electronic states at the Fermi level was non-monotonic. The calculated mechanical and thermodynamical characteristics change gradually with composition.