α-Fe中Σ3（11-1）对称倾斜晶界空位和间隙元的从头算模拟

IF 1.4 3区物理与天体物理 Q3 INSTRUMENTS & INSTRUMENTATION

Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms Pub Date : 2025-02-04 DOI:10.1016/j.nimb.2025.165627

R.M. Meftakhutdinov

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引用次数: 0

摘要

本文介绍了α-Fe中对称Σ3（11-1）边界附近的点缺陷（空位、原生和外来间隙原子（C， N, Cr））的从头计算方法。结果表明，间隙态Cr和Fe的生成能较小，而C和N的生成能大于块状Fe。Fe、Cr和N在晶界处的引入使晶粒间的结合减弱，而C则使晶粒间的结合增强。描述了间隙原子与空位的相互作用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Ab initio modeling of vacancies and interstitials elements at Σ3(11-1) symmetric tilt grain boundaries in α-Fe

The article presents data obtained by the ab initio method of calculating point defects (vacancies, native and foreign interstitial atoms (C, N, Cr)) near the symmetric

Σ

3(11-1) boundary in α-Fe. It has been elicited that the formation energies of interstitial Cr and Fe are less, and C and N are greater than in bulk Fe. The introduction of Fe, Cr and N at the boundary leads to a weakening of the bond between grains, and C, on the contrary, to strengthening. The interaction of interstitial atoms with vacancies is characterized.

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来源期刊

Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms 物理-核科学技术

CiteScore

2.80

自引率

7.70%

发文量

231

审稿时长

1.9 months

期刊介绍： Section B of Nuclear Instruments and Methods in Physics Research covers all aspects of the interaction of energetic beams with atoms, molecules and aggregate forms of matter. This includes ion beam analysis and ion beam modification of materials as well as basic data of importance for these studies. Topics of general interest include: atomic collisions in solids, particle channelling, all aspects of collision cascades, the modification of materials by energetic beams, ion implantation, irradiation - induced changes in materials, the physics and chemistry of beam interactions and the analysis of materials by all forms of energetic radiation. Modification by ion, laser and electron beams for the study of electronic materials, metals, ceramics, insulators, polymers and other important and new materials systems are included. Related studies, such as the application of ion beam analysis to biological, archaeological and geological samples as well as applications to solve problems in planetary science are also welcome. Energetic beams of interest include atomic and molecular ions, neutrons, positrons and muons, plasmas directed at surfaces, electron and photon beams, including laser treated surfaces and studies of solids by photon radiation from rotating anodes, synchrotrons, etc. In addition, the interaction between various forms of radiation and radiation-induced deposition processes are relevant.