Molecular dynamics simulation of irradiation induced phase transition in MgAl2O4

Alain Chartier, Tomokazu Yamamoto, Kazuhiro Yasuda, Constantin Meis, Kenichi Shiiyama, Syo Matsumura

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

The kinetic of phase transitions under irradiation of MgAl2O4 has been studied using molecular dynamics (MD) simulation by means of continuous cation Frenkel pair (FP) accumulation. Three different cases have been considered: cation FP accumulation starting (i) from the normal (N) spinel, (ii) from the amorphous (A) spinel and (iii) from the interface between rock-salt (NaCl) spinel and A-spinel. When submitted to FP accumulation, the N-spinel transits directly towards the NaCl-spinel for temperature lower than 600K. For temperatures higher than 600K, the dose needed to obtain the rock-salt structure increases with temperature, and the structure transits to an intermediate disordered (D) structure prior to the NaCl-spinel. No amorphization of the spinel under FP accumulation is obtained for doses up to 68 displacements per cation at 30K. The dose - temperature dependence relies on thermally activated FP recombination processes. The epitaxial and homogeneous irradiation induced re-crystallization of amorphous MgAl2O4 was obtained by continuous FP accumulation. Present results point out that the re-crystallization induced by FP accumulation appears in both cases to be thermally enhanced but non diffusive. It is governed by a local rearrangement of each point defect in the homogeneous case, while spontaneous FP recombination process in the crystalline part or at the interface drives the recrystallization in the epitaxial case. In summary, the thermally enhanced - but non diffusive - Frenkel pair recombination or local relaxation of point defects may play a central role to the radiation resistance of MgAl2O4.

Original languageEnglish
Title of host publicationProceedings of 4th International Conference on Multiscale Materials Modeling, MMM 2008
EditorsAnter El-Azab
PublisherDepartment of Scientific Computing, Florida State University
Pages583-588
Number of pages6
ISBN (Electronic)9780615247816
Publication statusPublished - Jan 1 2008
Event4th International Conference on Multiscale Materials Modeling, MMM 2008 - Tallahassee, United States
Duration: Oct 27 2008Oct 31 2008

Publication series

NameProceedings of 4th International Conference on Multiscale Materials Modeling, MMM 2008

Conference

Conference4th International Conference on Multiscale Materials Modeling, MMM 2008
CountryUnited States
CityTallahassee
Period10/27/0810/31/08

Fingerprint

Molecular dynamics
Phase transitions
Irradiation
Positive ions
Computer simulation
Point defects
Rocks
Salts
Temperature
Amorphization
Cations
Crystallization
Crystalline materials
Radiation
Kinetics
spinell

All Science Journal Classification (ASJC) codes

  • Materials Science(all)

Cite this

Chartier, A., Yamamoto, T., Yasuda, K., Meis, C., Shiiyama, K., & Matsumura, S. (2008). Molecular dynamics simulation of irradiation induced phase transition in MgAl2O4. In A. El-Azab (Ed.), Proceedings of 4th International Conference on Multiscale Materials Modeling, MMM 2008 (pp. 583-588). (Proceedings of 4th International Conference on Multiscale Materials Modeling, MMM 2008). Department of Scientific Computing, Florida State University.

Molecular dynamics simulation of irradiation induced phase transition in MgAl2O4. / Chartier, Alain; Yamamoto, Tomokazu; Yasuda, Kazuhiro; Meis, Constantin; Shiiyama, Kenichi; Matsumura, Syo.

Proceedings of 4th International Conference on Multiscale Materials Modeling, MMM 2008. ed. / Anter El-Azab. Department of Scientific Computing, Florida State University, 2008. p. 583-588 (Proceedings of 4th International Conference on Multiscale Materials Modeling, MMM 2008).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Chartier, A, Yamamoto, T, Yasuda, K, Meis, C, Shiiyama, K & Matsumura, S 2008, Molecular dynamics simulation of irradiation induced phase transition in MgAl2O4. in A El-Azab (ed.), Proceedings of 4th International Conference on Multiscale Materials Modeling, MMM 2008. Proceedings of 4th International Conference on Multiscale Materials Modeling, MMM 2008, Department of Scientific Computing, Florida State University, pp. 583-588, 4th International Conference on Multiscale Materials Modeling, MMM 2008, Tallahassee, United States, 10/27/08.
Chartier A, Yamamoto T, Yasuda K, Meis C, Shiiyama K, Matsumura S. Molecular dynamics simulation of irradiation induced phase transition in MgAl2O4. In El-Azab A, editor, Proceedings of 4th International Conference on Multiscale Materials Modeling, MMM 2008. Department of Scientific Computing, Florida State University. 2008. p. 583-588. (Proceedings of 4th International Conference on Multiscale Materials Modeling, MMM 2008).
Chartier, Alain ; Yamamoto, Tomokazu ; Yasuda, Kazuhiro ; Meis, Constantin ; Shiiyama, Kenichi ; Matsumura, Syo. / Molecular dynamics simulation of irradiation induced phase transition in MgAl2O4. Proceedings of 4th International Conference on Multiscale Materials Modeling, MMM 2008. editor / Anter El-Azab. Department of Scientific Computing, Florida State University, 2008. pp. 583-588 (Proceedings of 4th International Conference on Multiscale Materials Modeling, MMM 2008).
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