Ab initio computational study of Ga in an Al grain boundary

D. I. Thomson; V. Heine; M. W. Finnis; N. Marazi

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Ab initio computational study of Ga in an Al grain boundary

机译：Al在晶界中Ga的从头算计算研究

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Gallium as an impurity in aluminium is an extreme example of a grain boundary embrittler. The energetics of substituting Ga in various sites, individually and together, has been calculated by ab initio techniques in a Sigma = 11 (1 1 3) symmetric tilt boundary. This boundary has one relatively short nearest-neighbour distance across the boundary, which is relaxed on substitution by Ga. A picture is developed of the attraction of Ga towards the tight sites in the Al grain boundaries, and of its role as a substitutional embrittling impurity.

机译：镓作为铝中的杂质是晶界脆化剂的极端例子。通过从头算技术在Sigma = 11（1 1 3）对称倾斜边界中从头算出了在各个位置单独或一起替换Ga的能量。该边界在边界上有一个相对较短的近邻距离，在被Ga取代时会放宽。可以看出Ga对Al晶界中的紧密位点的吸引力及其作为替代脆化杂质的作用。。

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《Philosophical Magazine Letters》 |1997年第4期|共7页
作者
D. I. Thomson; V. Heine; M. W. Finnis; N. Marazi;
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1. Ab initio computational study of Ga in an Al grain boundary [J] . D. I. Thomson, V. Heine, M. W. Finnis, Philosophical Magazine Letters . 1997,第4期

机译：Al在晶界中Ga的从头算计算研究
2. Symmetrical tilt grain boundaries in body-centred cubic transition metals: an ab initio local-density-functional study [J] . Ochs T., Elsasser C., Meyer B., Philosophical Magazine, A. Physics of condensed matter, defects and mechanical properties . 2000,第2期

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Ab initio computational study of Ga in an Al grain boundary

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