Valence-electronic effect on low-temperature phase stability of the omega phase

Low-temperature phase stability of the omega phase of BCC binary Ti alloys and Zr alloys has been expected qualitatively by first-principles population analysis of the molecular orbitals. The analysis was performed using the cluster models with 3d or 4d transition elements for binary-alloying.

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Bibliographische Detailangaben
Veröffentlicht in:	Journal of physics. Condensed matter 2008-07, Vol.20 (28), p.285216-285216(10)
Hauptverfasser:	Yano, Takeshi, Uchida, Tomoaki, Shimizu, Yusuke, Takesue, Naohisa
Format:	Artikel
Sprache:	eng
Schlagworte:	Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Crystalline state (including molecular motions in solids) Crystallographic aspects of phase transformations pressure effects Electron density of states and band structure of crystalline solids Electron states Exact sciences and technology Physics Structure of solids and liquids crystallography Transition metals and alloys
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Beschreibung
Zusammenfassung:	Low-temperature phase stability of the omega phase of BCC binary Ti alloys and Zr alloys has been expected qualitatively by first-principles population analysis of the molecular orbitals. The analysis was performed using the cluster models with 3d or 4d transition elements for binary-alloying.
ISSN:	0953-8984 1361-648X
DOI:	10.1088/0953-8984/20/28/285216