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Collision cascades interact with an edge dislocation in bcc Fe: a molecular dynamics study.

ABSTRACT: The interactions of an edge dislocation (ED) with collision cascades induced by 5 keV primary knocked-on atoms (PKAs) towards the ED in bcc Fe are studied using classical molecular dynamics (MD) simulations. It is found that the number and distribution of the residual point defects are related to the distance between the initial PKAs and the ED. Based on this result, we provide a comprehensive summary of four characteristic phenomena for cascade-ED interactions, including few interactions, the formation of a vacancy cluster, the sink effect for point defects, and the sub-cascade area affection, depending on the overlap of the peak cascades' area with the ED line. Then a qualitative model is proposed to clearly elucidate the underlying mechanisms of the four situations. Considering that dislocations constitute an essential part of the micro-structure of crystalline solids, our work demonstrates that: the pre-existing dislocations in crystalline materials could induce diverse effects under irradiation environments, which should be taken into account for designing and improving the radiation resistant materials.

SUBMITTER: Wang H

PROVIDER: S-EPMC9079903 | biostudies-literature | 2018 Apr

REPOSITORIES: biostudies-literature

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Collision cascades interact with an edge dislocation in bcc Fe: a molecular dynamics study.

Wang Hao H Tian Ji-Ting JT Zhou Wei W Chen Xiao-Fei XF Bai Bin B Xue Jian-Ming JM

RSC advances 20180416 25

The interactions of an edge dislocation (ED) with collision cascades induced by 5 keV primary knocked-on atoms (PKAs) towards the ED in bcc Fe are studied using classical molecular dynamics (MD) simulations. It is found that the number and distribution of the residual point defects are related to the distance between the initial PKAs and the ED. Based on this result, we provide a comprehensive summary of four characteristic phenomena for cascade-ED interactions, including few interactions, the f ...[more]

PMID: 35539347

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Project description:All the channels of the reaction dynamics of gas-phase H (or D) atoms with D (or H) atoms adsorbed onto a Cu(111) surface have been studied by quasiclassical constant energy molecular dynamics simulations. The surface is flexible and is prepared at different temperature values, such as 30 K, 94 K, and 160 K. The adsorbates were distributed randomly on the surface to create 0.18 ML, 0.28 ML, and 0.50 ML of coverages. The multi-layer slab is mimicked by a many-body embedded-atom potential energy function. The slab atoms can move according to the exerted external forces. Treating the slab atoms non-rigid has an important effect on the dynamics of the projectile atom and adsorbates. Significant energy transfer from the projectile atom to the surface lattice atoms takes place especially during the first impact that modifies significantly the details of the dynamics of the collisions. Effects of the different temperatures of the slab are investigated in this study. Interaction between the surface atoms and the adsorbates is modeled by a modified London-Eyring-Polanyi-Sato (LEPS) function. The LEPS parameters are determined by using the total energy values which were calculated by a density functional theory and a generalized gradient approximation for an exchange-correlation energy for many different orientations, and locations of one- and two-hydrogen atoms on the Cu(111) surface. The rms value of the fitting procedure is about 0.16 eV. Many different channels of the processes on the surface have been examined, such as inelastic reflection of the incident hydrogen, subsurface penetration of the incident projectile and adsorbates, sticking of the incident atom on the surface. In addition, hot-atom and Eley-Rideal direct processes are investigated. The hot-atom process is found to be more significant than the Eley-Rideal process. Furthermore, the rate of subsurface penetration is larger than the sticking rate on the surface. In addition, these results are compared and analyzed as a function of the surface temperatures.

Dataset Information

Collision cascades interact with an edge dislocation in bcc Fe: a molecular dynamics study.

Publications

Collision cascades interact with an edge dislocation in bcc Fe: a molecular dynamics study.

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