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OALib Journal期刊
ISSN: 2333-9721
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Ni_3Al晶界结构的计算机模拟
, PP. 10-17
Keywords: Ni_3Al,金属间化合物,晶界结构,计算机模拟
Abstract:
本文运用嵌入原子法势函数和静态弛豫最陡梯度的计算方法,模拟[100],[110]和[111]轴一系列具有不同晶界几何参量及化学成分的Ni_3Al对称倾侧晶界原子结构、晶界能和晶界的内聚能、电荷密度分布及应力场等内容,并着重研究和讨论了它们与硼偏聚,Ni_3Al的晶界韧脆行为,特别是硼韧化的化学计量效应之间的关系。
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