Molecular Dynamics Simulations of the Excess Vacancy Evolution in V and V-4Ti

Boev, A.O.; Nelasov, I. V.; Maksimenko, V. N.; Липницкий, А. Г.; Saveliev, Valery; Kartamyshev, A.I.

doi:10.4028/www.scientific.net/ddf.375.153

Cited by 11 publications

(9 citation statements)

References 36 publications

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“…In the present work, we employ the N-body method [8], which demonstrated its suitability for the description of atomic systems with metallic and covalent bonding types. This method was effectively used to construct interatomic potentials with a high predictive accuracy of the above-mentioned thermal properties important for the calculation of the diffusion coefficients including the potentials for pure metals (V, Ti) and alloys (Ti-V) [8,[14][15][16][17][18]. Recently, we successfully exploited the N-body method to develop interatomic potentials applicable for the quantitative simulation of diffusion properties in vanadium-chromium system [19].…”

Section: Introductionmentioning

confidence: 99%

The N-body interatomic potential for molecular dynamics simulations of diffusion in tungsten

Maksimenko

Липницкий

Kartamyshev

et al. 2022

Computational Materials Science

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Section: Introductionmentioning

confidence: 99%

The N-body interatomic potential for molecular dynamics simulations of diffusion in tungsten

Maksimenko

Липницкий

Kartamyshev

et al. 2022

Computational Materials Science

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“…There are several potentials for the Ti-V system, which are the embedded atom method (EAM) potential [8], two modi ed MEAM potentials [9,10], improved Finnis-Sinclair potential [11] and our previous one [12] developed within the Lipnitskii-Saveliev (LS) approach [13]. Feng et al developed the interatomic potential [9], which correctly reproduces structural and energetic properties of ZnS-and NaCl-type structures (TiV) as well as D03-type (Ti 3 V and TiV 3 ).…”

Section: Introductionmentioning

confidence: 99%

Angular dependent interatomic potential for Ti–V system for molecular dynamics simulations

Kartamyshev

Липницкий

Boev

et al. 2020

Modelling Simul. Mater. Sci. Eng.

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An interatomic potential for the Ti–V binary alloy focusing on the evolution of defects, including ones arising as a result of the irradiation process, was constructed within the Lipnitskii–Saveliev approach, which accurately takes into account three-particle interactions and the sum of all multi-particle interactions of a higher order in the framework of the centrally symmetric approximation. In the new potential, Ti–V interactions were fitted to the density functional theory data on a set of model structures with different coordination numbers, including ones with vacancies. The properties used for fitting are accurately reproduced by the present potentials for both pure elements and alloy systems. The potential was tested on the binding energies between Ti atoms and self-point defects in bcc V, elastic moduli, thermal expansion and melting point of some alloys, and diffusion. We obtained qualitative agreement for these properties with available theoretical and experimental data. Finally, we investigated the evolution of excess vacancies in the V–4 at% Ti alloy at 700 K, which are typical conditions of vanadium-based alloys for fusion applications. We found that no vacancy loop is formed in the alloy in contrast to the pure V, which agrees with the experimental observations. The potential is expected to be especially suitable for irradiation simulations of vanadium-based V–Ti alloys.

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“…The present paper is aimed at an exploration of titanium effect on the formation and evolution of defects due to the development of atomic displacement cascades in V-Ti alloys with titanium concentration of 4, 8, 16 % on the atomic level by means of MD simulation using interatomic interaction potentials for V-Ti [3,14] constructed with an account of the angular dependence of interatomic interactions. The effect of titanium concentration on the number of vacancies and interstitial atoms as well as the structure of the radiationdamaged region depending on the PKA energy within the range of 1 -20 keV are studied.…”

Section: Introductionmentioning

confidence: 99%

Effect of titanium on the primary radiation damage and swelling of vanadium-titanium alloys

Boev¹,

Zolnikov²,

Nelasov³

et al. 2018

LoM

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Until now, the problem of the effect of alloying elements on the development stage of atomic displacement cascades in vanadium-based alloys, which are considered as a promising group of radiation-resistant materials for thermonuclear energy, has not been investigated. In this paper, a molecular dynamic study of the atomic displacement cascade development in pure vanadium and V-Ti alloys with titanium concentrations of 4, 8, and 16 % is carried out for energies of a primary knocked-out atom of 5, 10, and 20 keV. The interactions between atoms in the V-Ti system are specified in the framework of a method developed earlier for modeling systems with metallic and covalent types of chemical bond. The interactions at small interatomic distances are taken into account for screened ions which allows one to correctly simulate atomic systems under high-energy conditions. The simulations were carried out at 700 K that corresponds to the lower limit of the operating temperature range of the alloys. The purpose of the work is to establish the features of the effect of titanium on the cascade characteristics and the possibility of reducing the radiation swelling by titanium doping. The main characteristics of cascades considered in this paper are the number of generated defects at different stages of a cascade and the structure of the radiation-damaged region. The distribution of surviving defects of vacancy and interstitial types is calculated in accordance with the concentration of titanium and energy of a primary knocked-out atom. It has been proved that titanium doping results in a decrease in the size of the vacancy clusters formed after cascades.

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Molecular Dynamics Simulations of the Excess Vacancy Evolution in V and V-4Ti

Cited by 11 publications

References 36 publications

The N-body interatomic potential for molecular dynamics simulations of diffusion in tungsten

The N-body interatomic potential for molecular dynamics simulations of diffusion in tungsten

Angular dependent interatomic potential for Ti–V system for molecular dynamics simulations

Effect of titanium on the primary radiation damage and swelling of vanadium-titanium alloys

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