Role of Antisite Disorder on Preamorphization Swelling in Titanate Pyrochlores

被引：131

作者：

Li, Y. H. ^{[1
,2
]}

Uberuaga, B. P. ^{[1
]}

Jiang, C. ^{[1
,3
]}

Choudhury, S. ^{[1
]}

Valdez, J. A. ^{[1
]}

Patel, M. K. ^{[1
]}

Won, J. ^{[1
]}

Wang, Y. -Q. ^{[1
]}

Tang, M. ^{[1
]}

Safarik, D. J. ^{[1
]}

Byler, D. D. ^{[1
]}

McClellan, K. J. ^{[1
]}

Usov, I. O. ^{[1
]}

Hartmann, T. ^{[4
]}

Baldinozzi, G. ^{[5
]}

Sickafus, K. E. ^{[1
,6
]}

机构：

[1] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA

[2] Lanzhou Univ, Sch Nucl Sci & Technol, Lanzhou 7340000, Peoples R China

[3] Univ Wisconsin, Dept Mat Sci & Engn, Madison, WI 53705 USA

[4] Univ Nevada, Harry Reid Ctr Environm Studies, Las Vegas, NV 89154 USA

[5] Ecole Cent Paris, CNRS, UMR 8580, F-92295 Chatenay Malabry, France

[6] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA

来源：

PHYSICAL REVIEW LETTERS | 2012年 / 108卷 / 19期

基金：

中国国家自然科学基金;

关键词：

TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; RADIATION TOLERANCE; MOLECULAR-DYNAMICS; OXIDES; TRANSITIONS; LU; GD; SIMULATION; DIFFUSION;

D O I：

10.1103/PhysRevLett.108.195504

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Ion irradiation experiments and atomistic simulations were used to demonstrate that irradiation-induced lattice swelling in a complex oxide, Lu2Ti2O7, is due initially to the formation of cation antisite defects. X-ray diffraction revealed that cation antisite formation correlates directly with lattice swelling and indicates that the volume per antisite pair is approximately 12 angstrom(3). First principles calculations revealed that lattice swelling is best explained by cation antisite defects. Temperature accelerated dynamics simulations indicate that cation Frenkel defects are metastable and decay to form antisite defects.

引用

页数：5

共 28 条

[1] Heavy-ion irradiation effects on structures and acid dissolution of pyrochlores [J].

Begg, BD ;

Hess, NJ ;

Weber, WJ ;

Devanathan, R ;

Icenhower, JP ;

Thevuthasan, S ;

McGrail, BP .

JOURNAL OF NUCLEAR MATERIALS, 2001, 288 (2-3) :208-216

[2] Key Role of the Cation Interstitial Structure in the Radiation Resistance of Pyrochlores [J].

Chartier, Alain ;

Catillon, Gilles ;

Crocombette, Jean-Paul .

PHYSICAL REVIEW LETTERS, 2009, 102 (15)

[3] Radiation tolerance of ceramics-insights from atomistic simulation of damage accumulation in pyrochlores [J].

Devanathan, Ram ;

Weber, William J. ;

Gale, Julian D. .

ENERGY & ENVIRONMENTAL SCIENCE, 2010, 3 (10) :1551-1559

[4] Formation enthalpies of rare earth titanate pyrochlores [J].

Helean, KB ;

Ushakov, SV ;

Brown, CE ;

Navrotsky, A ;

Lian, J ;

Ewing, RC ;

Farmer, JM ;

Boatner, LA .

JOURNAL OF SOLID STATE CHEMISTRY, 2004, 177 (06) :1858-1866

[5]

Johansson C.H., 1936, Ann. Phys., V417, P1, DOI [10.1002/andp.19364170102, DOI 10.1002/ANDP.19364170102]

[6] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186

[7] From ultrasoft pseudopotentials to the projector augmented-wave method [J].

Kresse, G ;

Joubert, D .

PHYSICAL REVIEW B, 1999, 59 (03) :1758-1775

[8] Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (01) :15-50

[9] AB-INITIO MOLECULAR-DYNAMICS FOR OPEN-SHELL TRANSITION-METALS [J].

KRESSE, G ;

HAFNER, J .

PHYSICAL REVIEW B, 1993, 48 (17) :13115-13118

[10]

Larson B.C., 2009, Diffuse Scattering and the Fundamental Properties of Materials

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