Within the framework of the density functional electron theory in local-density approximation and the ab initio pseudopotential method the properties of vacancies and hydrogen atoms near vacancies in beryllium are calculated. The vacancy formation energy is 1.13 eV. The hydrogen atom is located off-centre, i.e., on a hexahedral interstitial site near the vacancy. (C) 1998 Elsevier Science E.V. All rights reserved.
机构:
Univ Calif San Diego, Div Mech & Aerosp Engn, Fus Energy Res Program, La Jolla, CA 92093 USAUniv Calif San Diego, Div Mech & Aerosp Engn, Fus Energy Res Program, La Jolla, CA 92093 USA
Conn, RW
Doerner, RP
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Univ Calif San Diego, Div Mech & Aerosp Engn, Fus Energy Res Program, La Jolla, CA 92093 USAUniv Calif San Diego, Div Mech & Aerosp Engn, Fus Energy Res Program, La Jolla, CA 92093 USA
Doerner, RP
Won, J
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Univ Calif San Diego, Div Mech & Aerosp Engn, Fus Energy Res Program, La Jolla, CA 92093 USAUniv Calif San Diego, Div Mech & Aerosp Engn, Fus Energy Res Program, La Jolla, CA 92093 USA