Unveiling oxygen vacancy impact on lizardite thermo and mechanical properties.

ABSTRACT: Here, we performed a systematic DFT study assisted by the workflow framework SimStack for the mechanical and thermodynamic properties of the clay mineral lizardite in pristine and six different types of O vacancies configurations. In most cases, the defect caused a structural phase transition in the lizardite from the trigonal (pristine) to the triclinic phase. The results show that oxygen vacancies in lizardite significantly reduce the lattice thermal conductivity, accompanied by an elastic moduli reduction and an anisotropy index increase. Through the P-V relation, an increase in compressibility was evidenced for vacancy configurations. Except for the vacancy with the same crystalline structure as pristine lizardite, the sound velocities of the other vacancy configurations produce a decr

SUBMITTER: Pecinatto H 

PROVIDER: S-EPMC10567844 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature