Atomistic modeling and experimental studies of radiation damage in monazite-type LaPO4 ceramics

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

卷:393

Article; Proceedings Paper

Ji, Yaqi^1,2  Kowalski, Piotr M.^1,2  Neumeier, Stefan^1,2  Deissmann, Guido^1,2  Kulriya, Pawan K.^3,4  Gale, Julian D.⁵ 

[1] Forschungszentrum Julich, Inst Energy & Climate Res IEK 6, Wilhelm Johnen Str, D-52425 Julich, Germany

[2] JARA High Performance Comp, Schinkelstr 2, D-52062 Aachen, Germany

[3] Interuniv Accelerator Ctr IUAC, Aruna Asaf Ali Rd, New Delhi 110067, India

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

[5] Curtin Univ, Curtin Inst Computat, Dept Chem, POB U1987, Perth, WA 6845, Australia

关键词: Radiation damage;    Ceramic materials;    Molecular dynamics;    Threshold displacement energy;    Energy barrier;    Irradiation experiments;    Nuclear waste management;   

DOI  :  10.1016/j.nimb.2016.09.031

来源: Elsevier

【 摘 要 】

We simulated the threshold displacement energies (E-d), the related displacement and defect formation probabilities, and the energy barriers in LaPO4 monazite-type ceramics. The obtained Ed values for La, P, O primary knock-on atoms (PICA) are 56 eV, 75 eV and 8 eV, respectively. We found that these energies can be correlated with the energy barriers that separate the defect from the initial states. The Ed values are about twice the values of energy barriers, which is explained through an efficient dissipation of the PICA kinetic energy in the considered system. The computed Ed were used in simulations of the extent of radiation damage in La(0.)2Gd(0.8)PO(4) solid solution, investigated experimentally. We found that this lanthanide phosphate fully amorphises in the ion beam experiments for fluences higher than similar to 10(13) ions/cm(2). (C) 2016 Elsevier B.V. All rights reserved.

【 授权许可】

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