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Ab-initio calculation for cation vacancy formation energy in anti-fluorite structure
V. P. Saleel Ahammad Salee, , ,
Published in American Institute of Physics Inc.
2018
Volume: 1942
   
Abstract

Lithium oxide (Li2O) has been suggested as a suitable breeder blanket material for fusion reactors. Li+ vacancies are created by neutron irradiation, forming bulk defect complex whose extra character is experimentally unclear. We present a theoretical study of Li2O using density functional theory (DFT) with a plane-wave basis set. The generalized gradient approximation (GGA) and local-density approximation (LDA) were used for exchange and correlation. Here we address the total energy for defect free, cation defect, cation vacancy and vacancy formation energy in Li2O crystal in anti-fluorite structure. © 2018 Author(s).

About the journal
JournalData powered by TypesetAIP Conference Proceedings
PublisherData powered by TypesetAmerican Institute of Physics Inc.
ISSN0094243X
Open AccessNo