Theoretical investigation of effect of alloying elements on phase stability in body-centered cubic Ti-X alloys (X = V, Cr, Fe, Co, Nb, and Mo)

Ryoji Sahara, Satoshi Emura, Koichi Tsuchiya

研究成果: Article査読

18 被引用数 (Scopus)

抄録

The structural and the valence band electronic properties of bcc Ti-X alloys (X = V, Cr, Fe, Co, Nb, and Mo) were studied by first-principles calculations. To determine the effect of the concentration and atomic distribution of the alloying elements on the phase stability, ordered structure models and special quasirandom structure (SQS) models were used for emulating the solid solution state of the alloys. To clarify the phase stability of bcc Ti-X alloys with respect to a hexagonal close-packed (hcp) reference phase, the formation energy, structural parameters, and electronic properties were analyzed. Analysis of the formation energy showed that the hcp phase is more stable than the bcc phase when V, Cr, and Nb are added for all the calculated alloying element fractions x (0 ≤x≤0.50), whereas the bcc phase is stabilized when Fe, Co, are Mo are added. The dependence of the lattice constants on the alloying element was examined, and the calculations reproduced the experimental results well. The profile of the density of states in the solid solution changed continuously with the concentration of the alloying elements.

本文言語English
ページ(範囲)193-199
ページ数7
ジャーナルJournal of Alloys and Compounds
634
DOI
出版ステータスPublished - 2015 6月 15
外部発表はい

ASJC Scopus subject areas

  • 材料力学
  • 機械工学
  • 金属および合金
  • 材料化学

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