Zinc Phosphates Final Structures (Mechanochemical ionization – differentiating pressure-, shear-, and temperature-induced reactions in a model phosphate)
Published: 21 January 2022| Version 1 | DOI: 10.17632/kybt866fsb.1
Contributor:
Sergey SukhomlinovDescription
Final optimized structures of zinc-containing phosphates after releasing the stresses. The The following files are included: - initial.xyz contains the initial configuration at 0.5 GPa (decompressed to zero stress); - iso.xyz contains the configuration after the isotropic compression (decompressed to zero stress); - zUni.xyz contains the configuration after a uniaxial compression along z-axis (decompressed to zero stress); - zVol.xyz contains the configuration after a volume-conserving deformation, the main axis is chosen to be z-axis (decompressed to zero stress).
Files
Steps to reproduce
The steps and simulation details are described in our paper available through the link: https://doi.org/10.1007/s11249-021-01462-6
Institutions
Universitat des Saarlandes
Categories
Atomic Structure, Supplementation, Chemical Ionization, Mechanochemistry