204 citations · 978 across the 32 of their papers we have counts for
3 papers · 1 filter
Phase separation and surface segregation in ceria-zirconia solid solutions
Ricardo Grau-Crespo, Nora H. de Leeuw, Said Hamad +1
Using a combination of density functional theory calculations and statistical mechanics, we show that a wide range of intermediate compositions of ceria - zirconia solid solutions…
Dopant-vacancy binding effects in Li-doped magnesium hydride
Kyle C. Smith, Timothy S. Fisher, Umesh V. Waghmare +1
We use a combination of ab initio calculations and statistical mechanics to investigate the substitution of Li+ for Mg2+ in magnesium hydride (MgH2) accompanied by the formation of…
Vacancy ordering and electronic structure of gamma-Fe2O3 (maghemite): a theoretical investigation
Ricardo Grau-Crespo, Asmaa Y. Al-Baitai, Iman Saadoune +1
The crystal structure of the iron oxide gamma-Fe2O3 is usually reported in either the cubic system (space group P4332) with partial Fe vacancy disorder or in the tetragonal system…