First-principles study of the diffusion of Li in bcc Fe

Li, Yue; Yu, Xiaojiang

doi:10.1016/j.fusengdes.2019.111285

Cited by 5 publications

(2 citation statements)

References 36 publications

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“…In Tet configuration, an FA sits on a tetrahedral site which locates the middle of two nearest neighbor octahedral sites. The <100>, <110>, and <111> interstitial configurations [ 20–26 ] have been studied by many researchers to explore the orientation of self‐interstitial atoms or interstitial solute atoms in the case of lattice distortion, analyzed the mechanism of migration and rotation in the process of atomic movement, and drew the conclusion that which orientation structure is more stable. Fu et al.…”

Section: Simulation Proceduresmentioning

confidence: 99%

“…In Tet config-uration, an FA sits on a tetrahedral site which locates the middle of two nearest neighbor octahedral sites. The <100>, <110>, and <111> interstitial configurations [20][21][22][23][24][25][26] have been studied by many researchers to explore the orientation of self-interstitial atoms or interstitial solute atoms in the case of lattice distortion, analyzed the mechanism of migration and rotation in the process of atomic movement, and drew the conclusion that which orientation structure is more stable. Fu et al [27] studied the stability of 𝛼-Fe self-interstitial configuration and concluded that <110> dumbbell configuration is the lowest-energy, followed by the tetrahedral, <111> and <100> dumbbells, and octahedral configurations.…”

Section: Introductionmentioning

confidence: 99%

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Research on the Lattice Matching of Different Solute Atoms in BCC Fe: A Molecular Dynamics Simulation

Zhang

et al. 2022

Crystal Research and Technology

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In this article, molecular dynamics simulation is used to primarily explore the lattice matching problem of solute atoms in different configurations after entering the Fe lattice at 0 K temperature. It reveals that by changing the initial configurations, metal solute atoms (Cr, Cu, Ti, Al) are more stable in the <110> configuration while C atom tends to stay in the octahedral gap of the BCC lattice. In addition, the matching mechanisms of different solute atoms in BCC Fe lattice in different configurations are elaborated in detail. The relaxation of metal solute atoms in different configurations eventually forms different stable structures while C atoms only exist in the nearest‐neighbor octahedral gap of the BCC Fe lattice in each configuration.

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Section: Simulation Proceduresmentioning

confidence: 99%