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

170 45 2383 2 5742 document 2383 computational_data.xlsx application/vnd.openxmlformats-officedocument.spreadsheetml.sheet e39c928e49c99b6d2434bc50da637f6f MD5 87923 2016-02-05 16:18:04 https://researchdata.bath.ac.uk/170/1/computational_data.xlsx 170 1 1 application/vnd.openxmlformats-officedocument.spreadsheetml.sheet other en public cc_by

computational_data.xlsx

data 2384 2 5744 document 2384 vibrational_data.tar.gz application/x-gzip 555e87e62c2e761a7b47c44b16e6e815 MD5 81712 2016-02-05 16:18:15 https://researchdata.bath.ac.uk/170/2/vibrational_data.tar.gz 170 2 2 application/x-gzip other en public cc_by

vibrational_data.tar.gz

data 2904 2 7146 document 2904 exp_raman.tar.gz application/x-gzip 026b455d930f532b8de04e2c235b589a MD5 45063 2016-05-12 10:07:59 https://researchdata.bath.ac.uk/170/3/exp_raman.tar.gz 170 3 3 application/x-gzip other en public cc_by

exp_raman.tar.gz

data archive 4350 disk0/00/00/01/70 2017-01-10 15:58:49 2024-07-18 12:31:35 2017-01-10 15:58:49 data_collection show Grant James R.J.Grant@bath.ac.uk 0000-0003-1362-2055 University of Bath TRUE Pesce Giovanni G.L.A.Pesce@bath.ac.uk 0000-0001-6677-8622 University of Bath FALSE Ball Richard R.J.Ball@bath.ac.uk 0000-0002-7413-3944 University of Bath FALSE Parker Stephen S.C.Parker@bath.ac.uk 0000-0003-3804-0975 University of Bath FALSE An experimental and computational study to resolve the composition of dolomitic lime. CP0020 GE0030 dept_civ_eng dept_mech_eng dept_chem 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). Experimental and computational data. 2016-01-18 University of Bath public RightsHolder University of Bath Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/K025597/1 Experimentally Verified Atomistic Modelling of Lime in Construction Materials https://researchportal.bath.ac.uk/en/publications/2ad8f96b-b58c-4bb7-bc57-475bd7af02c5 2013-06-03 2015-11-30 en 1 10.15125/BATH-00170 https://doi.org/10.1039/C5RA25451E pub