Energetics and structures of hydrogen-vacancy clusters in tungsten based on genetic algorithm

Wang, Lifang; Shu, Xiang; Lü, Guang-Hong; Gao, Fei

doi:10.1007/s11433-018-9220-3

Cited by 11 publications

(6 citation statements)

References 21 publications

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“…The sizes of simulation boxes used here were 10 × 10 × 10 a 3 0 for vacancy clusters, 32 × 32 × 32 a 3 0 for 〈100〉 interstitial clusters and 〈100〉 dislocation loops, respectively. The same genetic algorithm was used to obtain the most stable vacancy clusters [28]. For 〈111〉 interstitial clusters and 1/2 〈111〉 dislocation loops, the sizes of simulations boxes were 45…”

Section: Methodsmentioning

confidence: 99%

Evaluation of tungsten interatomic potentials for radiation damage simulations

Liu

Chen

et al. 2020

Tungsten

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The structure and properties of materials under neutron irradiation are an important basis in future fusion reactors. In the absence of fusion neutron sources for irradiation experiments, it is increasingly important and urgent to carry out neutron irradiation simulations on fusion reactor materials and then establish complete databases of defect properties and collisional cascades, where the first and foremost step is to select suitable interatomic potentials for atomistic-level simulations. In this work, six typic interatomic potentials for tungsten (W) are evaluated and reviewed systematically for radiation damage simulations. The relative lattice stability and elastic constants of bulk W are considered first with those potentials; then, the properties of point defects and defect clusters at interstitial sites and vacancies are obtained by molecular statics/dynamics simulations. The formation energies of interstitial/vacancy clusters, 1/2 〈111〉 and 〈100〉 dislocation loops in W and the threshold displacement energies along different directions are also determined. In addition, the extended defects are further investigated, such as free surfaces and the energy profiles of 1/2 〈111〉 {110} and 1/2 〈111〉 {112} stacking faults. The current results provide a reference for selecting W potentials to simulate the radiation damage.

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Section: Methodsmentioning

confidence: 99%

Evaluation of tungsten interatomic potentials for radiation damage simulations

Liu

Chen

et al. 2020

Tungsten

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“…Note that this formula may be only accurate when the number of V is less than 5 since the formula is fitted to H m V 1-5 clusters. Using MS and four different potentials, Wang et al [10] systematically investigated the interaction of H with V 1-10 , then with V 40 [11]. [11].…”

Section: Parameterisation Of Hydrogen-vacancy Clustersmentioning

confidence: 99%

“…Using MS and four different potentials, Wang et al [10] systematically investigated the interaction of H with V 1-10 , then with V 40 [11]. [11]. The calculation deails can be found in Section 3.1.…”

Section: Parameterisation Of Hydrogen-vacancy Clustersmentioning

confidence: 99%

“…[10] systematically investigated the interaction of H with V clusters containing up to 10 vacancies (V 10 ) by using a newly developed embedded-atom method (EAM) potential. More recently, owing to the genetic algorithm (GA), they can further increase the number of vacancies up to 40 (V 40 ) [11]. The energetically favorable diffusion path for a single H atom in bulk W is from a tetrahedral interstitial site (TIS) to another TIS.…”

Section: Introductionmentioning

confidence: 99%

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Object Kinetic Monte Carlo simulation of hydrogen clustering behaviour with vacancies in tungsten

Meng

Wang

et al. 2019

Journal of Nuclear Materials

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We apply the Object Kinetic Monte Carlo method to simulate the hydrogen (H) clustering behaviour with large vacancy (V) clusters in tungsten. The main advantage of this method is to consider the temperature effects, large V clusters, and long-time evolution. It is thus a very useful tool to study the microstructure evolution of defects in irradiated materials covering from atomic scale to mesoscale. Simulation results show that the number of trapped H atoms by V and V clusters decreases with the increase of temperature. This is expected, because the de-trapping ability of H atoms increases when the temperature is increased. With the correction of the zero-point-energy in calculating binding energies, the present results show that the number of H atoms trapped by monovacancy decreases for all studied temperatures. We also found that the trapping ability of V clusters for H decreases with the increase of the sizes of V clusters, independent on temperature. The H concentration can largely affect the clustering behaviour of H m V n. When the H saturation concentration is reached, the clustering behaviour of H m V n is mainly determined by the sizes of V clusters.

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“…Nonetheless, lacking knowledge of nanovoids' energy-structure relationship, those brute-force DFT explorations do not provide a systematic method in search of stable nanovoid structures, and are limited to small nanovoids containing less than 10 vacancies. In light of such limitation, large-scale simulations based on empirical interatomic potentials were also performed to assist the structure search of nanovoids [27][28][29] . However, most empirical potentials suffer from inadequate accuracy in their description of structural characteristics and energetics of nanovoids' surfaces 27,30 .…”

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confidence: 99%