Lee, Seung-Cheol Choi, Jung-Hae Lee, June Gunn 2024-01-20T22:03:12Z 2024-01-20T22:03:12Z 2021-09-03 2009-01-01 0022-3115 https://pubs.kist.re.kr/handle/201004/132813 The formation energies of various defect configurations of He and H atoms in W were estimated based on the density functional theory. A special consideration was given to the coexistence of the He and H atoms at the presence of the vacancy and vacancy cluster in W. A single He atom favors a substitutional site, while a H atom spontaneously incorporates at an interstitial site with the negative formation energy. When He and H are present close to each other, they form an interstitial pair, occupying relaxed tetrahedral sites. When He, H and a vacancy coexist within a unit cell of W, however, He occupies the vacancy site then the He-sub-H-tet pair is predicted to be the lowest energy configuration. At the presence of a nearby vacancy cluster, He atoms occupy the vacant space while H atoms move slightly toward W. (C) 2008 Published by Elsevier B.V. English ELSEVIER SCIENCE BV GENERALIZED GRADIENT APPROXIMATION BRILLOUIN-ZONE INTEGRATIONS AUGMENTED-WAVE METHOD LOW-ENERGY DEUTERIUM RETENTION HELIUM IRRADIATION HYDROGEN METALS SIMULATIONS Energetics of He and H atoms with vacancies in tungsten: First-principles approach Article 10.1016/j.jnucmat.2008.09.017 1 JOURNAL OF NUCLEAR MATERIALS, v.383, no.3, pp.244 - 246 JOURNAL OF NUCLEAR MATERIALS 383 3 244 246 scie scopus 000261905600007 2-s2.0-56349153579 Materials Science, Multidisciplinary Nuclear Science & Technology Materials Science Nuclear Science & Technology Article GENERALIZED GRADIENT APPROXIMATION BRILLOUIN-ZONE INTEGRATIONS AUGMENTED-WAVE METHOD LOW-ENERGY DEUTERIUM RETENTION HELIUM IRRADIATION HYDROGEN METALS SIMULATIONS