Effects of segregation on grain-boundary cohesion: A density-functional cluster model of boron and sulfur in nickel.
Effects of segregation on grain-boundary cohesion: A density-functional cluster model of boron and sulfur in nickel.
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DOI：
10.1103/physrevlett.58.234
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发表时间：
1987-01
影响因子：
8.6
通讯作者：
Painter;Averill
中科院分区：
文献类型：
--
作者：
Painter;Averill
杂质掺杂剂对晶界凝聚力的影响已经在镍八面体孔位点的第一原理局部自旋密度原子团簇模型中进行了研究。对主体原子上的总能量和梯度力的严格计算表明，硼（内聚力增强剂）增加了团簇中的最大可持续恢复力，而硫（脆化剂）降低了该力的值，这与观察到的这些原子的偏析行为一致。
Impurity-dopant effects on grain-boundary cohesion have been studied in a first-principles local spin-density atomic-cluster model of octahedral hole sites in nickel. Rigorous calculations of the total energy and gradient forces on the host atoms show that boron (an enhancer of cohesion) increases the maximum sustainable restoring force in the cluster, and sulfur (an embrittler) decreases the value of this force, consistent with observed segregation behaviors of these atoms.