Ab initio study of interstitial cluster interaction with Re, Os, and Ta in W

JOURNAL OF NUCLEAR MATERIALS

卷:484

Article

Setyawan, Wahyu¹  Nandipati, Giridhar¹  Kurtz, Richard J.¹ 

[1] Pacific Northwest Natl Lab, POB 999, Richland, WA 99352 USA

关键词: Fusion;    Tungsten;    Interstitial cluster;    Structure;    Stability;    Dissociation;    Solute;    Binding energy;    Density functional theory;    Finite-size scaling;    Semicore states;    Transmutation;    Diffusion;   

DOI  :  10.1016/j.jnucmat.2016.11.002

来源: Elsevier

【 摘 要 】

The stability of tungsten self-interstitial atom (SIA) clusters is studied using first-principles methods. Clusters from one to seven SIAs are systematically explored from 1264 unique configurations. Finite-size effect of the simulation cell is corrected based on the scaling of formation energy versus inverse volume cell. Furthermore, the accuracy of the calculations is improved by treating the 5p semicore states as valence states. ConfigUrations of the three most stable clusters in each cluster size n are presented, which consist of parallel 1111] dumbbells. The evolution of these clusters leading to small dislocation loops is discussed. The binding energy of size-n clusters is analyzed relative to an n ->(n-1) + 1 dissociation and is shown to increase with size. Extrapolation for n> 7 is presented using a dislocation loop model. In addition, the interaction of these clusters with a substitutional Re, Os, or Ta solute is explored by replacing one of the dumbbells with the solute. Re and Os strongly attract these clusters, but Ta strongly repels. The strongest interaction is found when the solute is located on the periphery of the cluster rather than in the middle. The magnitude of this interaction decreases with cluster size. Empirical fits to describe the trend of the solute binding energy are presented. Published by Elsevier B.V.

【 授权许可】

Free