Effect of Grain Boundary on Diffusion of P in Alpha-Fe: A Molecular Dynamics Study

Effect of Grain Boundary on Diffusion of P in Alpha-Fe: A Molecular Dynamics Study

In this study, we have investigated the effect of the grain boundary (GB) on the diffusion of a Phosphorus (P) atom in alpha-Fe using molecular dynamics simulations. A Fe-P mixed <110> dumbbell is created in the six symmetric tilt grain boundary (STGB) models. The dumbbells are allowed...

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Bibliographic Details
Main Authors: M. Mustafa Azeem, Qingyu Wang, Yue Zhang, Shengbo Liu, Muhammad Zubair
Format: Article
Language:English
Published: Frontiers Media S.A. 2019-07-01
Series:Frontiers in Physics
Subjects:
grain boundary
phosphorus diffusion
alpha-iron
NEB
trapping effect
Online Access:https://www.frontiersin.org/article/10.3389/fphy.2019.00097/full

Internet

https://www.frontiersin.org/article/10.3389/fphy.2019.00097/full

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