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论文类型：期刊论文

发表时间：2014-12-01

发表刊物：JOURNAL OF NUCLEAR MATERIALS

收录刊物：SCIE、EI

卷号：455

期号：1-3

页面范围：354-359

ISSN号：0022-3115

摘要：Chinese low activation martensitic steel (CLAM) has been designed with decreased W content and increased Ta content to improve performance. We performed first-principles calculations to investigate the diffusion properties of solute element (Cr, W, Mn, V, Ta) and C diffusion with a nearby solute element inside bcc Fe. The self-diffusion coefficients and solute diffusion coefficients in Fe host were derived using the nine-frequency model. A relatively lower diffusivity was observed for W in paramagnetic state, implying enriched W concentration inside Fe host. The solute atom interacts strongly with C impurity, depending on the interatomic distance. According to our calculations, formation of Ta carbide precipitates is energetically preferred by trapping C impurity around Ta atom. Our theoretical results are helpful for investigating the evolution of microstructure of steels for engineering applications. (C) 2014 Elsevier B.V. All rights reserved.