Assessment of hardening due to dislocation loops in bcc iron: Overview and analysis of atomistic simulations for edge dislocations

Bonny, G.; Terentyev, D.; Elena, J.; Zinovev, Aleksandr; Minov, Boris; Журкин, Е. Е.

doi:10.1016/j.jnucmat.2016.02.031

Cited by 32 publications

(6 citation statements)

References 43 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…Dynamic simulations are necessary to extend the limited stress and temperature ranges possible in static simulations, and determine a general form of the stress dependence of the activation energy. Using the information obtained from the static simulations along with the methods derived by Monnet et al [18,25], the static results are found to be in good agreement with the dynamic results and follow a trend similar to earlier studies of dislocation-obstacle interactions [17,18,29]. The good agreement between the dynamic and static simulations, provided that the elastic softening is accounted for, can be seen as a strong validation of the methods introduced by Monnet et al Hence, dynamic simulations in combination with the concept of critical stress (Eqs.…”

Section: Discussionsupporting

confidence: 82%

Molecular dynamics simulations of thermally activated edge dislocation unpinning from voids inα-Fe

Byggmästar

Granberg

Nordlund

2017

Phys. Rev. Materials

View full text Add to dashboard Cite

In this study, thermal unpinning of edge dislocations from voids in α-Fe is investigated by means of molecular dynamics simulations. The activation energy as a function of shear stress and temperature is systematically determined. Simulations with a constant applied stress are compared with dynamic simulations with a constant strain rate. We found that a constant applied stress results in a temperature dependent activation energy. The temperature dependence is attributed to the elastic softening of iron. If the stress is normalized with the softening of the specific shear modulus, the activation energy is shown to be temperature independent. From the dynamic simulations, the activation energy as a function of critical shear stress was determined using previously developed methods. The results from the dynamic simulations are in good agreement with the constant stress simulations, after the normalization. This indicates that the computationally more efficient dynamic method can be used to obtain the activation energy as a function of stress and temperature. The obtained relation between stress, temperature, and activation energy can be used to introduce a stochastic unpinning event in larger scale simulation methods, such as discrete dislocation dynamics.

show abstract

Section: Discussionsupporting

confidence: 82%

Molecular dynamics simulations of thermally activated edge dislocation unpinning from voids inα-Fe

Byggmästar

Granberg

Nordlund

2017

Phys. Rev. Materials

View full text Add to dashboard Cite

show abstract

“…В работе изучается механизм пластической деформации при взаимодействии краевой дислокации с порами, вызванными облучением в ядерных реакторах, с помощью метода молекулярной динамики с использованием пакета LAMMPS. Ранее в аналогичной постановке подобная задача решалась для ОЦК железа [2]. В исследовании было рассмотрено две модели для изучения данного процесса: с периодическими граничными условиями по трем направлениям и с периодическими граничными условиями по двум направлениям и фиксированными стенками в третьем направлении.…”

Section: моделирование механизма торможенияunclassified

Моделирование Механизма Торможения Дислокаций Порами В Вольфраме

Казаков¹,

Шарапова²,

Бабичева³

et al. 2022

Фундаментальная Математика И Ее Приложения В Естествознании

View full text Add to dashboard Cite

“…The IDL prefer to grow up by absorbing SIAs and can also undergo annihilation reactions with vacancy clusters [55][56][57]. It was found that IDL can act as substantial obstacles to other dislocation loops and dislocation glides, which may induce the hardening and embrittlement of the W materials [58][59][60]. First-principles calculations reveal that a single hydrogen atom tends to occupy zones with depleted (not zero) charge density, and MD studies demonstrate that it prefers to occupy the tetrahedral interstitial site (TIS) in BCC metal [61,62].…”

Section: Introductionmentioning

confidence: 99%

Interaction of 1/2〈111〉 interstitial dislocation loop with hydrogen and helium in tungsten: molecular dynamics simulation

Xu,

Li,

Wang

et al. 2023

Mater. Res. Express

View full text Add to dashboard Cite

The interaction of hydrogen and helium atoms with 1/2 <111> interstitial dislocation loop in tungsten is investigated by molecular dynamics simulation. The binding energies of hydrogen and helium atoms around dislocation loop are calculated by molecular statics method. The results show that the outer region of the loop is attractive to the two atoms and the inner region is repulsive. Notably, the maximum binding energies are located in the core region of the dislocation loop. We have also studied the influence factors of the interaction between the dislocation loop and two atoms: free volume, lattice distortion degree, the radius and shape of the dislocation loop. The results show that large free volume benefits the retention of hydrogen and helium atoms, especially for helium. The less lattice distortion caused by the impurity atom, the more favorable for the dislocation loop to trap it. In addition, the larger dislocation loop with higher defect concentration results in stronger capture ability for the hydrogen and helium atoms. The different dislocation loop shapes lead to different binding energy distribution patterns. And the hydrogen and helium atoms tend to occupy the groove region of the concave dislocation loop. Finally, we employ the nudged elastic band theory and dynamics method to investigate the diffusion pattern of the hydrogen atom in the dislocation loop and find that the hydrogen atom tends to migrate spirally around dislocation line. Based on the obtained results, a reasonable interpretation of the interaction behaviors between the dislocation loop with hydrogen and helium atoms are discussed, which can provide essential parameters for mesoscopic scale simulations.

show abstract

Assessment of hardening due to dislocation loops in bcc iron: Overview and analysis of atomistic simulations for edge dislocations

Cited by 32 publications

References 43 publications

Molecular dynamics simulations of thermally activated edge dislocation unpinning from voids inα-Fe

Molecular dynamics simulations of thermally activated edge dislocation unpinning from voids inα-Fe

Моделирование Механизма Торможения Дислокаций Порами В Вольфраме

Interaction of 1/2〈111〉 interstitial dislocation loop with hydrogen and helium in tungsten: molecular dynamics simulation

Contact Info

Product

Resources

About