Structural stability and initial decomposition mechanisms of BTF crystals induced by vacancy defects: a computational study
Jincheng Ji, Weihua Zhu
Abstract
Density functional tight binding (DFTB) and DFTB-based molecular dynamics (DFTB-MD) were used to study the effects of vacancy defects on the structure, stability, and initial decomposition mechanisms of condensed phase benzotrifuroxan (BTF).
Topics & Concepts
Vacancy defectDecompositionMolecular dynamicsTight bindingMaterials sciencePhase (matter)Chemical physicsDensity functional theoryStability (learning theory)Structural stabilityComputational chemistryCrystallographyChemistryElectronic structureComputer scienceStructural engineeringEngineeringMachine learningOrganic chemistryNonlinear Optical Materials ResearchEnergetic Materials and CombustionCrystallography and molecular interactions