Ames Laboratory; Physics and Astronomy
Physics and Astronomy, Ames Laboratory
Physical Review Applied
Lithium titanate (Li2TiO3) is an attractive ceramic material for various industrial applications, particularly as one of the most promising breeder blanket materials in future nuclear-fusion reactors. Previously reported studies mainly focus on sintered polycrystalline samples of Li2TiO3. Surface structure of the single-crystal form is rarely reported, although the information of surface structures and stabilities can be critical for further understanding the surface-associated processes. In this work, we perform extensive first-principles density-functional-theory (DFT) calculations to obtain the surface energies of Li2TiO3 (001) with different surface terminations. For four perfect (defect-free) Li-, O-, or LiTi-terminated (001) surfaces, Li- or O-terminated (001) surfaces can be most stable in limited chemical-potential ranges corresponding to certain experimental conditions, while a LiTi-terminated (001) surface is always unfavorable relative to Li or O terminations. By calculating the total energies of various possible configurations with surface vacancies, we determine the energetically most favorable vacancy-defected surface terminations. From the corresponding ternary phase diagram, we analyze the stability of a specific surface termination with vacancies as well as the possible formation of oxides. Our stability analysis together with DFT-simulated STM images reveals that a 1/3-monolayer-Li-terminated surface most likely corresponds to the ordered hexagonal-like pattern observed previously in STM experiments. For a 1/2-monolayer-Li-terminated surface, the most stable surface structure from our DFT calculations contrasts with previous results from an empirical-potential model.
DOE Contract Number(s)
Department of Energy Subject Categories
36 MATERIALS SCIENCE; 73 NUCLEAR PHYSICS AND RADIATION PHYSICS; 77 NANOSCIENCE AND NANOTECHNOLOGY
Iowa State University Digital Repository, Ames IA (United States)