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首页> 外文期刊>Applied Surface Science >Segregation of H, C and B to Sigma=5 (013) alpha-Fe grain boundary: A theoretical study
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Segregation of H, C and B to Sigma=5 (013) alpha-Fe grain boundary: A theoretical study

机译：H，C和B分离至Sigma = 5（013）α-Fe晶界的理论研究

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The ASED-MO theory is used to study the effects of H and the H-C and H-B pairs in the electronic structure of a Fe grain boundary (GB). The results obtained for H in a GB model are consistent with its behavior as a chemical embrittler. The total energies calculated for FeH, FeC and FeB clusters indicate that all interstitials segregate to the GB. C has the lowest energy, followed by B, and could compete with other impurities for the site location on the GB. The results obtained for FeCH and FeBH are consistent with the observed behavior of C and B as cohesion enhancers. A strong repulsive interaction between C and H and B and H atoms is developed if they occupy the nearest interstitial site on the GB. When C or B are present, the total energies are similar to that obtained for the FeH cluster. This indicates that H is displaced from the capped trigonal prism (CTP). Also, we do not detect any C-H or B-H interaction. Density of states (DOS) and crystal orbital overlap population (COOP) curves are used to shed more light on the interstitial-Fe GB interaction. The existence of strong metal-metalloid bonds is shown, which are primarily due to Fe 3d, 4s and C (or B) 2s, 2p interactions. (c) 2006 Elsevier B.V. All rights reserved.
机译：ASED-MO理论用于研究H以及H-C和H-B对在Fe晶界（GB）电子结构中的作用。 GB模型中H的结果与其作为化学脆化剂的行为一致。针对FeH，FeC和FeB团簇计算出的总能量表明，所有间隙都隔离到GB。 C具有最低的能量，其次是B，并且可能与其他杂质竞争GB上的位置。 FeCH和FeBH的结果与C和B作为内聚促进剂的行为一致。如果C和H以及B和H原子占据GB上最近的间隙位置，则会形成强烈的排斥相互作用。当存在C或B时，总能量类似于FeH团簇获得的能量。这表明H从有盖三角棱镜（CTP）移开了。此外，我们没有检测到任何C-H或B-H相互作用。使用状态密度（DOS）和晶体轨道重叠种群（COOP）曲线可以更好地了解间质Fe GB的相互作用。显示了强金属-类金属键的存在，这主要是由于Fe 3d，4s和C（或B）2s，2p相互作用。 （c）2006 Elsevier B.V.保留所有权利。

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