Ab-Initio Theory of Grain-Boundary Segregation in α-Alumina: Energetics, Atomistic and Electronic Structures

机译：α-氧化铝中晶界偏析的从头算理论：能量，原子和电子结构

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The modifications in atomistic structure, chemical bonding, and energetics induced by sub-stitutional cation impurities isolated in bulk and segregated at grain boundaries of α-Al_2O_3 were investigated by first-principles electronic-structure calculations. The dependency of these modifications on the boundary type, species and concentration of defects, was studied by selecting the following variety of systems: two different twin boundaries (the prismatic Σ3 (1010) and the pyramidal Σ13 (1014) twins), five cation impurities X (X=Ti, Sc, Y, Ca, and La), and two concentration regimes for the segregant (≈ 3 and ≈ 6 atomsm~2). A partial covalent character is found to be a distinctive feature of the X-O bond in both bulk and interfacial atomic environments, and to drive the structural distortions of the octahedral XO_6 clusters. The energetics of segregation reveals a linear relationship between segregation energy and impurity size.

机译：通过第一性原理电子结构计算，研究了由大量分离并隔离在α-Al_2O_3晶界处的亚取代阳离子杂质引起的原子结构，化学键和高能的修饰。通过选择以下各种系统，研究了这些修饰对边界类型，种类和缺陷浓度的依赖性：两个不同的孪晶边界（棱柱形Σ3（1010）和金字塔形Σ13（1014）孪晶），五个阳离子杂质X（X = Ti，Sc，Y，Ca和La），以及分离剂的两种浓度模式（≈3和≈6原子/ nm〜2）。已发现部分共价特征是在体原子和界面原子环境中X-O键的显着特征，并驱动八面体XO_6团簇的结构变形。偏析的能量学揭示了偏析能量和杂质尺寸之间的线性关系。

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来源
《Structure-Property Relationships of Oxide Surfaces and Interfaces II》|2002年|p.1-6|共6页
会议地点 Boston MA(US);Boston MA(US)
作者
Stefano Fabris; Christian Elsaesser;
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Istituto Nazionale per la Fisica della Materia (INFM) and Scuola Internazionale Superiore di Studi Avanzati (SISSA), Via Beirut 2-4, Trieste I-34014, Italy;

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正文语种 eng
中图分类化学;
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Ab-Initio Theory of Grain-Boundary Segregation in α-Alumina: Energetics, Atomistic and Electronic Structures

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