An experimental and computational study to resolve the composition of dolomitic lime.

Additional information:

Experimental data obtained using DW Renishaw Raman Microscope. In computational_data.xlsx: - Distances in nm unless stated. - Energies in eV unless stated. - Lattice data contains minimised lattice vectors. - Formation energies vibs contains the formation energies taking into account vibrational modes, highlighted values are correct in units. - Formation energies naïve contains purely structural values to allow initial comparisons. - Phase diagram contains the steps in calculating T-x location of binodal, first assess TS at each T including vibrational data, this gives S for which S(x) is then obtained from look-up table. In vibrational_data.tar.gz, all folders contain the following: - input.txt with format: system name, number of modes, mode1, etc. - th.out with format {Temperature} {Helmholtz vibrational energy} {Entropy} {Vibrational energy} {Zero point energy}. Where Raman calculations were also performed, additional files: - vasp_raman.dat with format {mode} {freq(cm-1)} {alpha} {beta2} {activity} - raw.dat/norm.dat where Gaussians are fitted to Raman active modes indicated in vasp_raman.dat; in norm.dat these are normalised by the maximum value. In exp_raman.tar.gz: - Experimental Raman data for Calcite, Dolomite and Magnesite in Raman_******.dat. - Two column data: Raman shift (cm-1); Intensity (a.u).

Methodology link: