First-principles study of substitutional solute and carbon interactions in tungsten

	First-principles study of substitutional solute and carbon interactions in tungsten
	Kong Xiangshan 4; Song Chi 3; Chen Liang 4; Xie Zhuoming 2; Liu Changsong 2; Hou Jie 1
刊名	TUNGSTEN
	2022
卷号	4
关键词	Tungsten Carbon Transition metal solute Interactions First-principles calculations
ISSN号	2661-8028
英文摘要	Interstitial carbon and substitutional transition metal (TM) solutes are common impurities in tungsten and tungsten alloys. Yet, despite its important role in affecting mechanical and irradiation performances of tungsten, the interplay between these impurities remains largely unknown. In this work, we performed systematic first-principles simulations to study the interaction between carbon and TM solutes. By calculating related binding energies, we found that interplay between carbon and TM solutes is dominated by elastic interactions, with carbon generally showing attractions to TM solutes. Further, including vacancies in our calculation, we found that all solute-vacancy-carbon complexes are energetically stable with respect to associated point defects. Additional analysis shows that vacancy-carbon binding is generally weakened by TM solutes, while carbon also in turn reduces the binding energy between vacancy and TM solutes. Based on these binding energy results, we, respectively, evaluated the effect of solute and carbon on each other's diffusion behaviors. We found that Cr and V slightly decrease the carbon diffusivity while other commonly seen TM solutes show little impacts on carbon diffusion, and we also expect carbon to slow down vacancy-mediated TM solute diffusion in tungsten.
语种	英语
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/133061]
专题	中国科学院合肥物质科学研究院
作者单位	1.麦吉尔大学 2.中国科学院固体物理研究所 3.金陵科技学院 4.山东大学
推荐引用方式 GB/T 7714	Kong Xiangshan,Song Chi,Chen Liang,et al. First-principles study of substitutional solute and carbon interactions in tungsten[J]. TUNGSTEN,2022,4.
APA	Kong Xiangshan,Song Chi,Chen Liang,Xie Zhuoming,Liu Changsong,&Hou Jie.(2022).First-principles study of substitutional solute and carbon interactions in tungsten.TUNGSTEN,4.
MLA	Kong Xiangshan,et al."First-principles study of substitutional solute and carbon interactions in tungsten".TUNGSTEN 4(2022).