First-principles calculations of quartz-coesite interfaces.

ABSTRACT: Atomistic interface structures compatible with periodic boundary conditions for the strain-induced subsolidus martensitic transition between quartz and coesite have been investigated. We identified layers of atoms that remained unchanged in terms of neighbor interactions throughout the transformation. Our analysis revealed that the orientation relationships between quartz and coesite, namely (1011)_Qz||(010)_Coe and (1321)_Qz||(010)_Coe, are consistent with experimental observations. Using density-functional-theory-based tight-binding model cal-culations, we determined an interface energy of approximately 660 mJ m^-2 for these interfaces and strain energies of 196 (6) and 2760 (160) J mol^-1 atom^-1 for the (1321)_Qz

SUBMITTER: Schaffrinna T 

PROVIDER: S-EPMC11798512 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature