Electronic origin and structural instabilities of Ti-based alloys suitable for orthopaedic implants

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• 作者：Ch.E. Lekka^a ; ; J.J. Gutié ; rrez-Moreno^a ; M. Calin^b
• 关键词：Titanium alloys ; Phase stability ; Electronic band structure ; Density functional theory ; Biomaterials
• 刊名：Journal of Physics and Chemistry of Solids
• 出版年：2017
• 出版时间：March 2017
• 年：2017
• 卷：102
• 期：Complete
• 页码：49-61
• 全文大小：2373 K
• 卷排序：102

文摘

Structural instability is related to 4 electronic band structure characteristics. Existence of few first neighbor bonds at Fermi level. “Critical crossing electron states” along soft phonon directions (3deg→3dt2g). Semi-core 3p that reduce first neighbor bonds.