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We have parameterized a reactive force field (ReaxFF) for lithium aluminumsilicates using density functional theory (DFT) calculations of structuralproperties of a number of bulk phase oxides, silicates, and aluminates, as wellas of several representative clusters. The force field parameters optimized inthis study were found to predict lattice parameters and heats of formation ofselected condensed phases in excellent agreement with previous DFT calculationsand with experiments. We have used the newly developed force-field to study theeucryptite phases in terms of their thermodynamic stability and their elasticproperties. We have found that (a) these ReaxFF parameters predict the correctorder of stability of the three crystalline polymorphs of eucryptite, {\alpha},{\beta}, and {\gamma}, and (b) that upon indentation, a new phase appears atapplied pressures \geq 7 GPa. The high pressure phase obtained upon indentationis amorphous, as illustrated by the radial distribution functions calculatedfor different pairs of elements. In terms of elastic properties analysis, wehave determined the elements of the stiffness tensor for {\alpha}- and {\beta}-eucryptite at the level of ReaxFF, and discussed the elastic anisotropy ofthese two polymorphs. Polycrystalline average properties of these eucryptitephases are also reported to serve as ReaxFF predictions of their elastic moduli(in the case of {\alpha}-eucryptite), or as tests against values known fromexperiments or DFT calculations ({\beta}- eucrypite). The ReaxFF potentialreported here can also describe well single-species systems (e.g., Li-metal,Al-metal, and condensed phases of silicon), which makes it suitable forinvestigating struc- ture and properties of suboxides, atomic-scale mechanismsresponsible for phase transformations, as well as oxidation-reductionreactions.

Reactive force field for lithium-aluminum silicates with applications to eucryptite phases