Ab initio molecular dynamics simulations of ion-solid interactions in zirconate pyrochlores

Xiao, Haiyan Y.; Weber, William J.; Zhang, Yanwen; Zu, X. T.

doi:10.1016/j.actamat.2015.01.019

Title: Ab initio molecular dynamics simulations of ion-solid interactions in zirconate pyrochlores

Journal Article · Sat Jan 31 00:00:00 EST 2015 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2015.01.019· OSTI ID:1265303

Xiao, Haiyan Y. ^[1]; Weber, William J. ^[2]; Zhang, Yanwen ^[3]; Zu, X. T. ^[1]

University of Electronic Science and Technology of China, Chengdu (China)
Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)

In this paper, an ab initio molecular dynamics method is employed to study low energy recoil events in zirconate pyrochlores (A₂Zr₂O₇, A = La, Nd and Sm). It shows that both cations and anions in Nd₂Zr₂O₇ and Sm₂Zr₂O₇ are generally more likely to be displaced than those in La₂Zr₂O₇. The damage end states mainly consist of Frenkel pair defects, and the Frenkel pair formation energies in Nd₂Zr₂O₇ and Sm₂Zr₂O₇ are lower than those in La₂Zr₂O₇. These results suggest that the order–disorder structural transition more easily occurs in Nd₂Zr₂O₇ and Sm₂Zr₂O₇ resulting in a defect-fluorite structure, which agrees well with experimental observations. Our calculations indicate that oxygen migration from 48f and 8b to 8a sites is dominant under low energy irradiation. A number of new defects, including four types of cation Frenkel pairs and six types of anion Frenkel pairs, are revealed by ab initio molecular dynamics simulations. The present findings may help to advance the fundamental understanding of the irradiation response behavior of zirconate pyrochlores.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1265303

Alternate ID(s):: OSTI ID: 1250964

Journal Information:: Acta Materialia, Vol. 87; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 28 works

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Title: Ab initio molecular dynamics simulations of ion-solid interactions in zirconate pyrochlores

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