Vacancy–carbon complexes in bcc iron: Correlation between carbon content, vacancy concentration and diffusion coefficient
Vacancy–carbon complexes in bcc iron: Correlation between carbon content, vacancy concentration and diffusion coefficient
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DOI：
10.1016/j.scriptamat.2013.08.001
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发表时间：
2013-11
影响因子：
6
通讯作者：
T. Kresse;C. Borchers;R. Kirchheim
中科院分区：
文献类型：
--
作者：
T. Kresse;C. Borchers;R. Kirchheim
溶解碳的存在促进了面心立方（fcc）铁和六方密排钴中的自扩散，以及体心立方铁中的镍扩散和面心立方镍中的钴扩散。这是由于一个有吸引力的空位-碳的相互作用，由于扩大的空位浓度。体心立方（bcc）铁的扩散扩大的Ni矛盾的自扩散从第一性原理计算得到的结论。本研究讨论了这种差异。
Self-diffusion in face-centered cubic (fcc) iron and hexagonal close-packed cobalt as well as Ni diffusion in bcc iron and Co-diffusion in fcc nickel are all accelerated in the presence of dissolved carbon. This is attributed to an enlarged vacancy concentration due to an attractive vacancy–carbon interaction. The enlarged Ni diffusion in body-centered cubic (bcc) iron contradicts conclusions for self-diffusion in bcc iron obtained from first-principles calculations. This discrepancy is discussed in the present study.