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首页> 外文会议>Symposium Proceedings vol.842; Symposium on Integrative and Interdisciplinary Aspects of Intermetallics; 20041129-1201; Boston,MA(US) >FIRST-PRINCIPLES STUDY OF STRUCTURAL AND DEFECT PROPERTIES IN FeCo INTERMETALLICS
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FIRST-PRINCIPLES STUDY OF STRUCTURAL AND DEFECT PROPERTIES IN FeCo INTERMETALLICS

机译：FeCo金属间结构和缺陷性质的第一性原理研究

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摘要

Employing ab-initio calculations and statistical thermodynamic modeling, we investigated the structural stability, defect energies, and ordering of B2 FeCo intermetallics. We find that FeCo in the B2 structure is a marginally stable and weakly ordered system, with a high density of antisite defects on both sublattices and low APB energies for the < 111 > slip on both {110} and {112} planes. The structural stability of B2 FeCo is very sensitive to the change in local atomic environment, as the system transforms to a lower-symmetry L1_0 phase under the effects of reduced dimensionality or applied shear stress. We suggest that internal stresses near dislocation cores might be closely connected with the intrinsic brittleness of ordered FeCo, as it is likely to induce a local structural transformation from the B2 structure to the L1_0 structure.
机译：利用从头算和统计热力学模型，我们研究了B2 FeCo金属间化合物的结构稳定性，缺陷能和有序性。我们发现，B2结构中的FeCo是一个边缘稳定且微弱的系统，在{110}和{112}平面上，亚晶格都具有高密度的反位缺陷，而<111>滑移的APB能量较低。 B2 FeCo的结构稳定性对局部原子环境的变化非常敏感，因为该系统在尺寸减小或施加切应力的作用下转变为低对称L1_0相。我们建议位错核心附近的内部应力可能与有序FeCo的固有脆性密切相关，因为它可能引起从B2结构到L1_0结构的局部结构转变。

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