Interatomic potentials of W–V and W–Mo binary systems for point defects studies

Chen, Yangchun; Liao, Xichuan; Gao, Ning; Hu, Wangyu; Gao, Fei; Deng, Hui

doi:10.1016/j.jnucmat.2020.152020

Cited by 22 publications

(9 citation statements)

References 81 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Metals and metal alloys are typically modeled using embedded atom method (EAM) potentials in classical molecular dynamics (MD) simulations [17]. For the nonmagnetic bodycentered transition metals V, Nb, Mo, Ta, and W, several parametrizations have been developed that reproduce a variety of material properties with reasonable accuracy, while also being computationally extremely efficient [18][19][20][21]. Nevertheless, certain properties are often difficult to reproduce by traditional interatomic potentials with fixed functional forms.…”

Section: Introductionmentioning

confidence: 99%

Gaussian approximation potentials for body-centered-cubic transition metals

Byggmästar

Nordlund

Djurabekova

2020

Phys. Rev. Materials

View full text Add to dashboard Cite

We develop a set of machine-learning interatomic potentials for elemental V, Nb, Mo, Ta, and W using the Gaussian approximation potential framework. The potentials show good accuracy and transferability for elastic, thermal, liquid, defect, and surface properties. All potentials are augmented with accurate repulsive potentials, making them applicable to radiation damage simulations involving high-energy collisions. We study melting and liquid properties in detail and use the potentials to provide melting curves up to 400 GPa for all five elements.

show abstract

Section: Introductionmentioning

confidence: 99%

Gaussian approximation potentials for body-centered-cubic transition metals

Byggmästar

Nordlund

Djurabekova

2020

Phys. Rev. Materials

View full text Add to dashboard Cite

show abstract

“…Ten sets of potential parameters are required for the V-Ti-Ta-Nb system: six sets for the interactions of V-V, Ti-Ti, Ta-Ta, V-Ti, V-Ta and Ta-Ti interactions, four sets for the interactions of Nb-Nb, V-Nb, Ti-Nb and Ta-Nb. The first six groups of interatomic potentials were taken from Chen et al [49,50] and Qiu et al [40], while the last four groups of interatomic potentials were fitted here. The specific form of the potential can refer to our previous work [40,[49][50][51][52], and some main formulas are given here.…”

Section: Modelling and Methodsmentioning

confidence: 99%

“…The first six groups of interatomic potentials were taken from Chen et al [49,50] and Qiu et al [40], while the last four groups of interatomic potentials were fitted here. The specific form of the potential can refer to our previous work [40,[49][50][51][52], and some main formulas are given here. The total potential energy E of the system is expressed as…”

Section: Modelling and Methodsmentioning

confidence: 99%

Development of a semi-empirical interatomic potential appropriate for the radiation defects in V-Ti-Ta-Nb high-entropy alloy

Qiu¹,

Chen²,

Liao³

et al. 2022

J. Phys.: Condens. Matter

Self Cite

View full text Add to dashboard Cite

High-entropy alloys (HEAs) hold promise as candidate structural materials in future nuclear energy systems. Body-centered cubic V-Ti-Ta-Nb HEAs have received extensive attention due to their excellent mechanical properties. In this work, the Finnis-Sinclair interatomic potential for quaternary V-Ti-Ta-Nb HEAs has been fitted based on the defect properties obtained with the density functional theory (DFT) calculations. The new potential for Nb accurately reproduces the vacancy formation energy, vacancy migration energy and interstitial formation energy. The typical radiation defect properties predicted by the alloy potential were consistent with the DFT results, including the binding energies between substitutional solute atoms, the binding energy between substitutional atoms and vacancies, and the formation energy of interstitial solute atoms. In addition, the mixing enthalpies of the alloys were also consistent with the DFT results. The present potential can also describe reasonably the cascade collision process of quaternary V-Ti-Ta-Nb HEAs.

show abstract

“…However, very few potentials exist for refractory alloys of these elements. Only very recently, Chen et al parametrised an EAM potential for W-Mo alloys 15 . In the case of machine-learning potentials, development of alloy potentials has still received little attention.…”

Section: Introductionmentioning

confidence: 99%

Machine-learning interatomic potential for W–Mo alloys

Nikoulis

Byggmästar

Kioseoglou

et al. 2021

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

In this work, we develop a machine-learning interatomic potential for WxMo1−x random alloys. The potential is trained using the Gaussian approximation potential framework and density functional theory data produced by the Vienna ab initio simulation package. The potential focuses on properties such as elastic properties, melting, and point defects for the whole range of WxMo1−x compositions. Moreover, we use all-electron density functional theory data to fit an adjusted Ziegler-Biersack-Littmarck potential for the short-range repulsive interaction. We use the potential to investigate the effect of alloying on the threshold displacement energies and find a significant dependence on the local chemical environment and element of the primary recoiling atom.

show abstract

Interatomic potentials of W–V and W–Mo binary systems for point defects studies

Cited by 22 publications

References 81 publications

Gaussian approximation potentials for body-centered-cubic transition metals

Gaussian approximation potentials for body-centered-cubic transition metals

Development of a semi-empirical interatomic potential appropriate for the radiation defects in V-Ti-Ta-Nb high-entropy alloy

Machine-learning interatomic potential for W–Mo alloys

Contact Info

Product

Resources

About