Ab initio prediction of low-temperature parts of the phase diagram for the MSb-M'Sb(M, M'=A1, Ga, or In) and AlSb-GaSb-InSb systems

I.V.Pentin; J.C.Schoen; M.Jansen

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Ab initio prediction of low-temperature parts of the phase diagram for the MSb-M'Sb(M, M'=A1, Ga, or In) and AlSb-GaSb-InSb systems

机译：MSb-M'Sb（M，M'= A1，Ga或In）和AlSb-GaSb-InSb系统的相图的低温部分的从头算预测

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The low-temperature parts of phase diagrams for the quasibinary and quasiternary semiconductors of A~(Ⅲ)B~Ⅴ type in the Al/Ga/In/Sb system were calculated based on the ab initio calculations without employing any experimental information. Via global exploration of the enthalpy landscapes for many different compositions in these systems, candidates for crystalline solid-solution phases were identified. Next, their free enthalpies were computed on ab initio level and the respective low-temperature phase diagram was derived. The miscibility gap of the quasiternary system was calculated based not only on the data of the corresponding binaries but also on additional information about enthalpies of formation of quasiternary compositions.

机译：基于从头算计算，计算了Al / Ga / In / Sb体系中A〜（Ⅲ）B〜Ⅴ型准二元和准四元半导体的相图的低温部分。通过对这些系统中许多不同成分的焓场进行全球探索，确定了晶体固溶相的候选物。接下来，从头算计算它们的自由焓，并推导出各自的低温相图。不仅基于相应的二元数据，而且还基于有关四元组成形成焓的附加信息，计算了四元系统的混溶性缺口。

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《Physical review》 |2010年第14期|p.144102.1-144102.7|共7页
作者
I.V.Pentin; J.C.Schoen; M.Jansen;
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Max-Planck Institut fuer Festkoeperforschung, Heisenbergstr. 1, D-70569 Stuttgart, Germany;

rnMax-Planck Institut fuer Festkoeperforschung, Heisenbergstr. 1, D-70569 Stuttgart, Germany;

rnMax-Planck Institut fuer Festkoeperforschung, Heisenbergstr. 1, D-70569 Stuttgart, Germany;

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phase diagrams of other materials;

机译：其他材料的相图;

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Ab initio prediction of low-temperature parts of the phase diagram for the MSb-M'Sb(M, M'=A1, Ga, or In) and AlSb-GaSb-InSb systems

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