Bond mobility mechanism in grain boundary embrittlement: First-principles tensile tests of Fe with a P-segregated {Sigma}3 grain boundary
Bond mobility mechanism in grain boundary embrittlement: First-principles tensile tests of Fe with a P-segregated {Sigma}3 grain boundary
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DOI：
10.1103/physrevb.82.094108
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发表时间：
2010-09
影响因子：
3.7
通讯作者：
M. Yuasa;M. Mabuchi
中科院分区：
文献类型：
--
作者：
M. Yuasa;M. Mabuchi
对具有 P 偏析晶界的 Fe 进行了第一原理模拟拉伸试验，以研究晶界脆化中键迁移率机制的性质。尽管电荷密度很高，但第一个断键位点是 Fe-P 键。这是因为Fe-P键表现出局域键合的共价状特征并且电子迁移率降低。 Fe-P键的断裂加速了Fe-P键周围的Fe-Fe键的断裂，因为Fe-P键的断裂影响了Fe-Fe键的电子态密度。因此，P偏析增强了Fe中的晶界脆化。
First-principles simulated tensile tests have been performed on Fe with a P-segregated grain boundary to investigate the nature of the bond mobility mechanism in grain boundary embrittlement. The first site for bond breaking was the Fe-P bond, despite its high charge density. This is because the Fe-P bond exhibited the covalentlike characteristics of a localized bonding and the mobility of electrons was reduced. The breaking of the Fe-P bond accelerated the breaking of the Fe-Fe bond around the Fe-P bond because the Fe-P bond breaking affected the electron density of states of the Fe-Fe bond. Thus, P segregation enhanced the grain boundary embrittlement in Fe.