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An empirical potential for simulating vacancy clusters in tungsten.

D R Mason1, D Nguyen-Manh1, C S Becquart2

  • 1CCFE, Culham Centre for Fusion Energy, Abingdon, Oxfordshire OX14 3DB, United Kingdom.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|November 2, 2017
PubMed
Summary
This summary is machine-generated.

A new interatomic potential for tungsten accurately simulates vacancy defects and their behavior. This potential aids in understanding microstructural evolution and predicting defect dissociation during irradiation damage.

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Area of Science:

  • Materials Science
  • Computational Materials Science
  • Condensed Matter Physics

Background:

  • Accurate simulation of materials behavior under irradiation requires reliable interatomic potentials.
  • Existing empirical potentials for tungsten often struggle with accurately predicting defect properties and surface energies.
  • Understanding vacancy-type defects is crucial for predicting material performance after irradiation.

Purpose of the Study:

  • To develop and validate a new empirical interatomic potential for tungsten.
  • To assess the potential's accuracy in simulating vacancy-type defects, including clusters and surfaces.
  • To evaluate the potential's suitability for modeling microstructural evolution after irradiation damage.

Main Methods:

  • Development of an empirical interatomic potential for tungsten.
  • Comparison of potential-generated defect energies and structures against density functional theory (DFT) calculations.
  • Atomistic kinetic Monte Carlo (AKMC) simulations to predict defect behavior at elevated temperatures.

Main Results:

  • The new potential accurately predicts low-energy structures and formation energies of vacancy clusters.
  • It correctly reproduces surface energies, a key improvement over other embedded-atom potentials.
  • AKMC simulations predict vacancy cluster dissociation between 1100-1300 K, correlating with stage IV recovery.

Conclusions:

  • The developed empirical potential offers high accuracy for simulating tungsten, particularly vacancy-type defects.
  • Its ability to predict surface energies and defect behavior makes it suitable for irradiation damage studies.
  • The potential facilitates understanding of microstructural evolution and recovery processes in tungsten.