Pressure induced structural phase transition in solid oxidizer KClO$_3$: A first-principles study

摘要: High pressure behavior of potassium chlorate (KClO$_3$) has been investigated from 0-10 GPa by means first principles density functional theory (DFT) calculations. The calculated ground state parameters, transition and phonon frequencies using semiempirical dispersion correction scheme are in excellent agreement with experiment. It is found that KClO$_3$ undergoes a induced order phase an associated volume collapse 6.4$\%$ monoclinic (\emph{P2$_1$/m}) $\rightarrow$ rhombohedral (\emph{R3m}) structure at 2.26 GPa, which good accord experimental observation. However, the was to underestimate (0.11 GPa) overestimate (3.57 LDA GGA functionals, respectively. Mechanical stability both phases explained single crystal elastic constants. In addition, zone center have perturbation ambient as well high lattice modes soften under between 0.6 1.2 GPa. present study reveals observed structural leads changes decomposition mechanism corroborates results.