Journal ArticleDOI
Structure, stability and diffusion of hydrogen in tungsten: A first-principles study
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In this paper, a first-principles method was used to investigate the structure, stability and diffusion of hydrogen (H) in tungsten (W) and found that single H atom prefers to occupy the tetrahedral interstitial site with the formation energy of ∼−2.45eV.About:
This article is published in Journal of Nuclear Materials.The article was published on 2009-06-15. It has received 113 citations till now. The article focuses on the topics: Interstitial defect & Binding energy.read more
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Hydrogen in tungsten: Absorption, diffusion, vacancy trapping, and decohesion
TL;DR: In this article, the authors report results from periodic density-functional theory calculations for three crucial aspects of this interaction: surface-to-subsurface diffusion of H into W, trapping of H at vacancies, and Henhanced decohesion, with a view to assess the likely extent of hydrogen isotope incorporation into tungsten reactor walls.
Journal ArticleDOI
Investigating behaviours of hydrogen in a tungsten grain boundary by first principles: from dissolution and diffusion to a trapping mechanism
TL;DR: In this paper, the authors investigated the dissolution, segregation and diffusion of hydrogen in a tungsten grain boundary (GB) using a first-principles method in order to understand the GB trapping mechanism of H.
Journal ArticleDOI
Review of hydrogen retention in tungsten
TL;DR: In this article, the authors aim at the clarification of the H retention mechanisms with critical review of reported data and presentation of recent results, and present a detailed review of the available data.
Journal ArticleDOI
Hydrogen diffusion and vacancies formation in tungsten: Density Functional Theory calculations and statistical models
TL;DR: In this paper, the authors investigated the interaction of hydrogen with tungsten by means of the density functional theory (DFT) and statistical methods based on the transition-state theory and thermodynamics, and concluded that the discrepancy existing between the experimental diffusion coefficient measured by Frauenfelder (1969) and the one calculated by DFT would be reconciled provided one uses two different diffusion regimes that would depend on temperature and vacancies concentration.
Journal ArticleDOI
A review of modelling and simulation of hydrogen behaviour in tungsten at different scales
TL;DR: In this article, the authors reviewed the recent findings regarding the behavior of H isotopes in W obtained via modelling and simulation at different scales, including dissolution, diffusion, accumulation and bubble formation.
References
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Journal ArticleDOI
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
Journal ArticleDOI
Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
Journal ArticleDOI
Ab initio molecular dynamics for liquid metals.
Georg Kresse,Jürgen Hafner +1 more
TL;DR: In this paper, the authors present an ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local density approximation.
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
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