Analytical W–He and H–He interatomic potentials for a W–H–He system

التفاصيل البيبلوغرافية
العنوان: Analytical W–He and H–He interatomic potentials for a W–H–He system
المؤلفون: Fei Gao, Yi Yu, Xiao-Chun Li, Xiaolin Shu, Yi Nan Liu, G.H. Lu
المصدر: Journal of Nuclear Materials. 426:31-37
بيانات النشر: Elsevier BV, 2012.
سنة النشر: 2012
مصطلحات موضوعية: Nuclear and High Energy Physics, Nuclear Energy and Engineering, Chemistry, Thermodynamics, General Materials Science, Atomic physics, Diffusion (business), Pair potential
الوصف: We have constructed W–He and H–He analytical bond-order potentials for a W–H–He system. In combination with the previously self-developed W–H potential [X.-C. Li, X. Shu, Y.-N. Liu, F. Gao, G.-H. Lu, J. Nucl. Mater. 408 (2011) 12] and the Hartree–Fock-dispersion pair potential (Aziz-potential) for He−He interactions, we demonstrate that such potentials behave well for reproducing various properties of the W–H–He system such as defect formation energies, structural properties, and diffusion barriers. Such potentials can be employed to model both the He behaviours and the H–He synergetic effects in the W–H–He system.
تدمد: 0022-3115
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::69f245402c383e68ae2bd637301db563
https://doi.org/10.1016/j.jnucmat.2012.03.039
حقوق: CLOSED
رقم الأكسشن: edsair.doi...........69f245402c383e68ae2bd637301db563
قاعدة البيانات: OpenAIRE