Effects of dilute substitutional solutes on interstitial carbon in alpha-Fe: Interactions and associated carbon diffusion from first-principles calculations

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	Effects of dilute substitutional solutes on interstitial carbon in alpha-Fe: Interactions and associated carbon diffusion from first-principles calculations
	P. T. Liu; W. W. Xing; X. Y. Cheng; D. Z. Li; Y. Y. Li; X. Q. Chen
	2014
发表期刊	Physical Review B
ISSN	1098-0121
卷号	90 期号:2
摘要	By means of first-principles calculations coupled with the kinetic Monte Carlo simulations, we have systematically investigated the effects of dilute substitutional solutes on the behaviors of carbon in alpha-Fe. Our results uncover the following. (i) Without the Fe vacancy the interactions between most solutes and carbon are repulsive due to the strain relief, whereas Mn has a weak attractive interaction with its nearest-neighbor carbon due to the local ferromagnetic coupling effect. (ii) The presence of the Fe vacancy results in attractive interactions of all the solutes with carbon. In particular, the Mn-vacancy pair shows an exceptionally large binding energy of -0.81 eV with carbon. (iii) The alloying addition significantly impacts the atomic-scale concentration distributions and chemical potential of carbon in the Fe matrix. Among them, Mn and Cr increase the carbon chemical potential, whereas Al and Si reduce it. (iv) Within the dilute scale of the alloying solution, the solute concentration-and temperature-dependent carbon diffusivities demonstrate that Mn has a little impact on the carbon diffusion, whereas Cr (Al or Si) remarkably retards the carbon diffusion. Our results provide a certain implication for better understanding the experimental observations related with the carbon solubility limit, carbon microsegregation, and carbide precipitations in the ferritic steels.
部门归属	[liu, peitao ; xing, weiwei ; cheng, xiyue ; li, dianzhong ; li, yiyi ; chen, xing-qiu] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. ; chen, xq (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. ; xingqiu.chen@imr.ac.cn
关键词	Ab-initio Internal-friction Snoek Relaxation Molecular-dynamics Alloying Elements Al Alloys Iron Steels Precipitation Segregation
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/73309
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	P. T. Liu,W. W. Xing,X. Y. Cheng,et al. Effects of dilute substitutional solutes on interstitial carbon in alpha-Fe: Interactions and associated carbon diffusion from first-principles calculations[J]. Physical Review B,2014,90(2).
APA	P. T. Liu,W. W. Xing,X. Y. Cheng,D. Z. Li,Y. Y. Li,&X. Q. Chen.(2014).Effects of dilute substitutional solutes on interstitial carbon in alpha-Fe: Interactions and associated carbon diffusion from first-principles calculations.Physical Review B,90(2).
MLA	P. T. Liu,et al."Effects of dilute substitutional solutes on interstitial carbon in alpha-Fe: Interactions and associated carbon diffusion from first-principles calculations".Physical Review B 90.2(2014).