Predicting spinel solid solutions using a random atom substitution method

Abstract

Exploration of chemical composition and structural configuration space is the central problem in crystal structure prediction. Even in limiting structure space to a single structure type, many different compositions and...

Preparation and Characterization of Isostructural Na2MoO4 and Na2WO4 and a Study of the Composition of Their Mixed System

“…A solid solution is a homogeneous solid phase, formed by a mixture of two or more different components with a defined microscopic structure that does not change as a consequence of the composition, at least for some range [ 1 , 2 ]. Generally, this microscopic structure is crystalline and, in this case, the different components that can be atoms, ions or molecules, randomly occupy some specific reticular positions of the crystalline structure, without changing its symmetry properties.…”

“…Solid solutions can be often prepared by a direct reaction between the parent components according the general and formal reaction [ 1 , 2 ]: (1 − x) AB + x CB → A 1−x C x B through chemical paths involving the liquid state by controlled fusion and solidification (something usually carried out by metallurgists for the preparation of steels and metallic alloys [ 11 , 12 ]), or through solid-state reactions at high temperature (as it is very often made for ceramic compounds [ 13 , 14 ]) or at high pressure [ 15 ].…”

Crystal structure prediction: achievements and opportunities

“…Another interesting technical development is reported by Dickson et al (2022) who examined systems with variable composition and were able to implement variable compositions within the runs while searching a space of compositions.…”