Electronic basis of the hcp, omega and bcc phases in group IVB elements under pressure or on alloying

被引：7

作者：

Gyanchandani, Jyoti ^{[1
]}

Sikka, S. K. ^{[2
]}

机构：

[1] Bhabha Atom Res Ctr, Div Mat Sci, Mumbai 400085, Maharashtra, India

[2] Bhabha Atom Res Ctr, Bombay 400085, Maharashtra, India

来源：

SOLID STATE COMMUNICATIONS | 2013年 / 156卷

关键词：

Group IVB elements; Phase transitions; DFT; Electronic basis; ZR-NB ALLOYS; CRYSTAL-STRUCTURES; STRUCTURAL-PROPERTIES; AB-INITIO; TRANSITION; ZIRCONIUM; TITANIUM; TRANSFORMATION; METALS; MO;

D O I：

10.1016/j.ssc.2012.11.013

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Using the first principles DFT calculations, we have elucidated the electronic basis of the alpha ->omega and the omega ->beta transitions in group IVB elements. After considering several possible factors that could give rise to the structural stability of a particular crystal structure, the changes in the band structure energy due to Peierls-Jahn-Teller distortion and crystal-field effects on sub orbital of d bands coupled with Ewald energy differences have been identified as the causes for these transitions. The role of van Hove singularities and consequent electronic topological transitions has also been examined. (C) 2012 Elsevier Ltd. All rights reserved.

引用

页码：80 / 84

页数：5

共 29 条

[1] CRYSTAL-STRUCTURES OF TI, ZR, AND HF UNDER COMPRESSION - THEORY [J].

AHUJA, R ;

WILLS, JM ;

JOHANSSON, B ;

ERIKSSON, O .

PHYSICAL REVIEW B, 1993, 48 (22) :16269-16279

[2] New δ (distorted-bcc) titanium to 220 GPa -: art. no. 275503 [J].

Akahama, Y ;

Kawamura, H ;

Le Bihan, T .

PHYSICAL REVIEW LETTERS, 2001, 87 (27) :275503-1

[3] Structural properties of metastable phases in Zr-Nb alloys III.: The athermal Ω phase [J].

Aurelio, G ;

Guillermet, AF ;

Cuello, GJ ;

Campo, J .

JOURNAL OF ALLOYS AND COMPOUNDS, 2002, 335 (1-2) :132-138

[4]

Blaha P., 2010, WIEN2K 10 1

[5] CALCULATIONS FOR THE TRANSVERSE N-POINT PHONONS IN BCC ZR, NB, AND MO [J].

CHEN, Y ;

FU, CL ;

HO, KM ;

HARMON, BN .

PHYSICAL REVIEW B, 1985, 31 (10) :6775-6778

[6] MECHANICAL INSTABILITIES IN BCC LATTICE AND BETA TO OMEGA PHASE TRANSFORMATION [J].

DEFONTAI.D .

ACTA METALLURGICA, 1970, 18 (02) :275-&

[7]

Friedel J., 1969, The Physics of Metals, P340

[8] Evidence of a Lifshitz transition in the high-pressure behavior of the intermetallic compound AuIn2 -: art. no. 140101 [J].

Godwal, BK ;

Meenakshi, S ;

Modak, P ;

Rao, RS ;

Sikka, SK ;

Vijayakumar, V ;

Bussetto, E ;

Lausi, A .

PHYSICAL REVIEW B, 2002, 65 (14) :1401011-1401014

[9] Electronic structure and chemical bonding effects upon the bcc to Ω phase transition:: Ab initio study of Y, Zr, Nb, and Mo [J].

Grad, GB ;

Blaha, P ;

Luitz, J ;

Schwarz, K ;

Guillermet, AF ;

Sferco, SJ .

PHYSICAL REVIEW B, 2000, 62 (19) :12743-12753

[10] Structural properties of rutherfordium: An ab-initio study [J].

Gyanchandani, Jyoti ;

Sikka, S. K. .

PHYSICS LETTERS A, 2012, 376 (04) :620-625

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