Welcome to the WURM project
— a database of computed physical properties of minerals —
The database provides the crystal structure, the parameters of the calculations, the dielectric properties, the Raman spectra with both peak positions and intensities and the infrared spectra with peak positions for minerals. The calculations are performed within the framework of the density-functional theory and the density-functional perturbation theory, using the ABINIT code.
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Welcome to the WURM Project. New! Each week, we highlight several interesting spectra. click HERE
New Master project! The students of M2 - Physics of Minerals II from ENS Lyon will each calculate one Raman spectrum of an ideal anionic group of major minerals. Results will be uploaded in the WURM database. Stay tuned !
Now you can find a list of Publications which stemmed from the WURM project.
We have presented results from the WURM project at Goldschmidt 2013! We computed the Raman spectra of hydrated Mg sulfates, and showed how we can use the main peaks to determine these minerals. Then we looked at the variation of the major S-O peaks with the amount of hydration. Finally, we used the shifts of the vibrational peaks with the mass of S isotopes and estimated the isotope fractionation as a function of hydration. Thus we showed that hydration favors enrichment in lighter isotopes at the point that this should be observable in the diurnal hydration - dehydration cycle on Mars. You can find a copy of the poster HERE. A paper is currently under review with American Mineralogist.
During our calculations a series of minerals proved to be dynamically unstable. Based on the analysis of these unstable phonon modes we are able to predict possible phase transitions taking place at low temperatures. We are inviting experimentalists eager to investigate specific minerals at low temperature to contact us.