Ordering trends in transition metal alloys from tight-binding electronic structure calculations

J. H. Los; C. Mottet; G. Treglia

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Ordering trends in transition metal alloys from tight-binding electronic structure calculations

机译：从紧密结合的电子结构计算得出过渡金属合金的订购趋势

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Accurate prediction of the ordering behavior of transition metal alloys from the electronic structure is a challenging task, opening the way to build materials with unique properties in a controlled way. To this goal, we provide an accurate model based on the fourth-moment approximation of the tight-binding approach, which exhaustively gives ordering trends as a function of d-band filling, within maps where both the d-band positions and widths are used as parameters.

机译：从电子结构中准确预测过渡金属合金的有序行为是一项艰巨的任务，这为以受控方式构建具有独特性能的材料开辟了道路。为了达到这个目标，我们在紧密结合方法的第四步近似基础上提供了一个准确的模型，该模型在使用d波段位置和宽度的地图中详尽地给出了d波段填充函数的排序趋势。作为参数。

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来源
《Physical review》 |2011年第18期|p.180202.1-180202.4|共4页
作者
J. H. Los; C. Mottet; G. Treglia;
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作者单位

Centre Interdisciplinaire de Nanoscience de Marseille, UPR 3118 CNRS, Campus de Luminy Case 913, F-13288 Marseille Cedex 9, FranceC. Goyhenex Institut de Physique et Chimie des Materiaux de Strasbourg, UMR 7504 CNRS-UDS, 23 rue du Lass, Boite Postale 43,F-67034 Strasbourg Cedex 2, France;

Centre Interdisciplinaire de Nanoscience de Marseille, UPR 3118 CNRS, Campus de Luminy Case 913, F-13288 Marseille Cedex 9, FranceC. Goyhenex Institut de Physique et Chimie des Materiaux de Strasbourg, UMR 7504 CNRS-UDS, 23 rue du Lass, Boite Postale 43,F-67034 Strasbourg Cedex 2, France;

Centre Interdisciplinaire de Nanoscience de Marseille, UPR 3118 CNRS, Campus de Luminy Case 913, F-13288 Marseille Cedex 9, FranceC. Goyhenex Institut de Physique et Chimie des Materiaux de Strasbourg, UMR 7504 CNRS-UDS, 23 rue du Lass, Boite Postale 43,F-67034 Strasbourg Cedex 2, France;

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正文语种 eng
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关键词
transition metals and alloys; alloys; theory of crystal structure, crystal symmetry; calculations and modeling; total energy and cohesive energy calculations;

机译：过渡金属和合金;合金;晶体结构理论;晶体对称性;计算和建模;总能量和内聚能计算;

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4. Tight-binding calculations of electronic structure and resistivity of liquid and amorphous metals [C] . S.K. Bose, Materials Research Society Symposium on tight-binding approach to computational materials science . 1998

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Ordering trends in transition metal alloys from tight-binding electronic structure calculations

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