Pressure effect on stabilities of self-Interstitials in HCP-Zirconium

被引：25

作者：

Peng, Qing ^{[1
]}

Ji, Wei ^{[1
]}

Lian, Jie ^{[1
]}

Chen, Xiao-Jia ^{[2
]}

Huang, Hanchen ^{[3
]}

Gao, Fei ^{[4
]}

De, Suvranu ^{[1
]}

机构：

[1] Rensselaer Polytech Inst, Dept Mech Aerosp & Nucl Engn, Troy, NY 12180 USA

[2] Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China

[3] Northeastern Univ, Dept Mech & Ind Engn, Boston, MA 02115 USA

[4] Pacific NW Natl Lab, Fundamental & Computat Sci Directorate, Richland, WA 99352 USA

来源：

SCIENTIFIC REPORTS | 2014年 / 4卷

基金：

美国国家科学基金会;

关键词：

EQUATION-OF-STATE; AB-INITIO; IRRADIATION GROWTH; UNIVERSAL EQUATION; PHASE-TRANSITION; DEFECT; COMPRESSIBILITY; 1ST-PRINCIPLES; DEPENDENCE; DIFFUSION;

D O I：

10.1038/srep05735

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

The self-interstitial atoms (SIAs) mediate the evolution of micro-structures which is crucial in understanding the instabilities of hexagonal close packed (HCP) structures. Taking zirconium as a prototype, we investigate the pressure effect on the stabilities of SIAs using first-principles calculations based on density-functional theory. We found that the pressure greatly affects the stability of the SIAs. The SIAs in basal planes are more stable under pressure. The SIA configuration of the lowest formation energy changes from basal octahedral (BO) to octahedral (O) at a pressure of 21 GPa. The lowest formation enthalpy configuration switches from BO to S (split-dumbbell) at the pressure of 30 GPa. The formation volumes of SIAs decrease monotonically in response to an increase in pressure. Our results reveal that it is important to take pressure effects into account when predicting the micro-structural evolution of HCP structures.

引用

页数：7

共 48 条

[1] DEFECT, SURFACE AND DISPLACEMENT-THRESHOLD PROPERTIES OF ALPHA-ZIRCONIUM SIMULATED WITH A MANY-BODY POTENTIAL [J].

ACKLAND, GJ ;

WOODING, SJ ;

BACON, DJ .

PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1995, 71 (03) :553-565

[2] Strain-field effects on the formation and migration energies of self interstitials in α-Fe from first principles [J].

Chen, Zhengzheng ;

Kioussis, Nicholas ;

Ghoniem, Nasr ;

Seif, Dariush .

PHYSICAL REVIEW B, 2010, 81 (09)

[3] Accuracy of equation-of-state formulations [J].

Cohen, RE ;

Gülseren, O ;

Hemley, RJ .

AMERICAN MINERALOGIST, 2000, 85 (02) :338-344

[4]

Domain C, 2005, PHILOS MAG, V85, P569, DOI [10.1080/14786430412331334625, 10.1080/02678370412331334625]

[5] Density Functional Theory Models for Radiation Damage [J].

Dudarev, S. L. .

ANNUAL REVIEW OF MATERIALS RESEARCH, VOL 43, 2013, 43 :35-61

[6] SINGLE-CRYSTAL ELASTIC MODULI + HCP TO BCC TRANSFORMATION IN TI,ZR, + HF [J].

FISHER, ES ;

RENKEN, CJ .

PHYSICAL REVIEW A-GENERAL PHYSICS, 1964, 135 (2A) :A482-&

[7] CALCULATION OF THE VACANCY FORMATION ENERGY IN ALUMINUM [J].

GILLAN, MJ .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1989, 1 (04) :689-711

[8]

Golubov S. I., 2012, ORIGIN RAD GROWTH HC, DOI [10.2172/1037031, DOI 10.2172/1037031]

[9] A REVIEW OF MICROSTRUCTURE EVOLUTION IN ZIRCONIUM ALLOYS DURING IRRADIATION [J].

GRIFFITHS, M .

JOURNAL OF NUCLEAR MATERIALS, 1988, 159 :190-218

[10] Phase transition and elastic constants of zirconium from first-principles calculations [J].

Hao, Yan-Jun ;

Zhang, Lin ;

Chen, Xiang-Rong ;

Li, Ying-Hua ;

He, Hong-Liang .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2008, 20 (23)

← 1 2 3 4 5 →