Title :

An empirical potential for simulating vacancy clusters in tungsten

Author(s) :

Mason, Daniel R. [Auteur]
Culham Centre for Fusion Energy [CCFE]
Nguyen-Manh, D. [Auteur]
Culham Centre for Fusion Energy [CCFE]
Becquart, Charlotte [Auteur]
Unité Matériaux et Transformations - UMR 8207 [UMET]

Journal title :

Journal of Physics Condensed Matter

Volume number :

29

Pages :

505501

Publication date :

2017-11-27

HAL domain(s) :

Chimie/Matériaux
Physique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]

English abstract : [en]

Journal of Physics: Condensed Matter Purpose-led Publishing, find out more. PAPER An empirical potential for simulating vacancy clusters in tungsten D R Mason1, D Nguyen-Manh1 and C S Becquart2 Published 27 ...
Show more >Journal of Physics: Condensed Matter Purpose-led Publishing, find out more. PAPER An empirical potential for simulating vacancy clusters in tungsten D R Mason1, D Nguyen-Manh1 and C S Becquart2 Published 27 November 2017 • © 2017 EUROfusion institue Journal of Physics: Condensed Matter, Volume 29, Number 50 Citation D R Mason et al 2017 J. Phys.: Condens. Matter 29 505501 DOI 10.1088/1361-648X/aa9776 References Article metrics 1650 Total downloads 5454 total citations on Dimensions. Submit Submit to this Journal Permissions Get permission to re-use this article Share this article Share this content via email Share on Facebook (opens new window) Share on Twitter (opens new window) Share on Mendeley (opens new window) Hide article and author information Author e-mails daniel.mason@ukaea.uk Author affiliations 1 CCFE, Culham Centre for Fusion Energy, Abingdon, Oxfordshire OX14 3DB, United Kingdom 2 Univ. Lille, CNRS, INRA, ENSCL, UMR 8207, UMET, Unité Matériaux et Transformations, F 59 000, Lille, France ORCID iDs D R Mason https://orcid.org/0000-0002-1536-6254 Dates Received 21 September 2017 Accepted 1 November 2017 Published 27 November 2017 Check for updates using Crossmark Peer review information Method: Single-anonymous Revisions: 1 Screened for originality? Yes Buy this article in print Journal RSS Sign up for new issue notifications Abstract We present an empirical interatomic potential for tungsten, particularly well suited for simulations of vacancy-type defects. We compare energies and structures of vacancy clusters generated with the empirical potential with an extensive new database of values computed using density functional theory, and show that the new potential predicts low-energy defect structures and formation energies with high accuracy. A significant difference to other popular embedded-atom empirical potentials for tungsten is the correct prediction of surface energies. Interstitial properties and short-range pairwise behaviour remain similar to the Ackford-Thetford potential on which it is based, making this potential well-suited to simulations of microstructural evolution following irradiation damage cascades. Using atomistic kinetic Monte Carlo simulations, we predict vacancy cluster dissociation in the range 1100–1300 K, the temperature range generally associated with stage IV recovery.Show less >

Language :

Anglais

Audience :

Internationale

Popular science :

Non

Administrative institution(s) :

Université de Lille
ENSCL
CNRS
INRA

Collections :

• Unité Matériaux et Transformations (UMET) - UMR 8207

Research team(s) :

Métallurgie Physique et Génie des Matériaux

Submission date :

2019-05-16T17:21:17Z
2024-04-16T06:51:44Z