Energetic driving force for preferential binding of self-interstitial atoms to Fe grain boundaries over vacancies

M.A. Tschopp; M.F. Horstemeyer; F. Gao

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Energetic driving force for preferential binding of self-interstitial atoms to Fe grain boundaries over vacancies

机译：自空位原子优先优先结合到空位上的Fe晶界的能量驱动力

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Molecular dynamics simulations of 50 Fe grain boundaries were used to understand their interaction with vacancies and self-interstitial atoms, which is important for designing radiation-resistant polycrystalline materials. Site-to-site variation of formation energies within the boundary is substantial, with the majority of sites having lower formation energies than in the bulk. Comparing the vacancy and self-interstitial atom binding energies for each site shows that there is an energetic driving force for mterstitials to preferentially bind to grain boundary sites over vacancies.

机译：使用50个Fe晶界的分子动力学模拟来了解它们与空位和自填隙原子的相互作用，这对于设计耐辐射多晶材料非常重要。边界内地层能量的逐点变化是很大的，大多数位置的地层能量比整体中的低。比较每个位点的空位和自填隙原子的结合能表明，存在一种能量驱动力，使材料优先于空位而优先结合到晶界位点。

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《Scripta materialia》 |2011年第9期|共4页
作者
M.A. Tschopp; M.F. Horstemeyer; F. Gao;
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正文语种 eng
中图分类冶金工业;
关键词
Vacancy; Interstitial; Grain boundary; Radiation damage; Molecular dynamics;

机译：空位;间隙;晶界;辐射损伤;分子动力学;

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1. Energetic driving force for preferential binding of self-interstitial atoms to Fe grain boundaries over vacancies [J] . M.A. Tschopp, M.F. Horstemeyer, F. Gao Scripta materialia . 2011,第9期

机译：自空位原子优先优先结合到空位上的Fe晶界的能量驱动力
2. First-principles Investigation of Vacancy and Self-interstitial Atom Segregations at Grain Boundaries in Tungsten [J] . He Wenhao, Gao Xing, Wang Zhiguang 中国科学院近代物理研究所和兰州重离子研究装置年报：英文版 . 2017,第001期

机译：钨晶界空缺和自隙原子隔离的第一原理调查
3. First-principles Investigation of Vacancy and Self-interstitial Atom Formation Energy at Grain Boundary in Tungsten [J] . He Wenhao, Gao Xing, Wang Zhiguang 中国科学院近代物理研究所和兰州重离子研究装置年报：英文版 . 2017,第001期

机译：钨晶界晶界空位和自质原子形成能量的第一原理调查
4. Identification of Hydrogen Trapping Sites Binding Energies and Occupation Ratios at Vacancies Dislocations and Grain Boundaries in Iron of Varying Carbon Content [C] . N. Abe, H. Suzuki, K. Takai, AIST steel properties amp; applications conference proceedings : Combined with MSamp;T' 10 materials science and technology 2011 . 2011

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6. Energetic and kinetic dataset on interaction of the vacancy and self-interstitial atom with the grain boundary in α-iron [O] . Xiangyan Li, Wei Liu, Yichun Xu, 2016

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Energetic driving force for preferential binding of self-interstitial atoms to Fe grain boundaries over vacancies

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