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recherche:projets:wurm [2017/01/19 10:17] – [WURM project] cicalugarecherche:projets:wurm [2017/10/20 11:47] (Version actuelle) – [CBP contribution to the project] cicaluga
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 ====== WURM project ====== ====== WURM project ======
  
- +{{:recherche:projets:wurm1.jpg?nolink&200 |}} **A database of computed physical properties of minerals** \\
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-{{:recherche:wurm.png?nolink&200 |}} **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.  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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 Contact: Razvan Caracas & Cerasela Calugaru \\ Contact: Razvan Caracas & Cerasela Calugaru \\
 [[http://www.wurm.info|Website of the project]]  [[http://www.wurm.info|Website of the project]] 
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 ===== Presentation ===== ===== Presentation =====
  
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 The Raman spectra is plotted interactively, the user being able to visualize both single-crystal spectra and powder spectra and also to personalize the plots by rescaling, coloring etc. The information regarding the spectra is freely available for download. The database contains static tables for presenting the crystal structure information, for listing the frequency and the symmetry identification of the different modes in the zone-center and for reporting the Raman tensors. Interactive jmol-based animations illustrate the atomic displacement patterns of the different modes. Single-Raman spectra are available as a function of crystal orientation, for a basis of building a Raman microscope:  The Raman spectra is plotted interactively, the user being able to visualize both single-crystal spectra and powder spectra and also to personalize the plots by rescaling, coloring etc. The information regarding the spectra is freely available for download. The database contains static tables for presenting the crystal structure information, for listing the frequency and the symmetry identification of the different modes in the zone-center and for reporting the Raman tensors. Interactive jmol-based animations illustrate the atomic displacement patterns of the different modes. Single-Raman spectra are available as a function of crystal orientation, for a basis of building a Raman microscope: 
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 The WURM project supports NASA Mars2020 exploration mission, by offering the theoretical background for the Raman spectra. Mars2020 will carry two Raman spectrometers on the surface of Mars (Supercam instrument, co-developed in the Laboratory of Geology of Lyon, will be mounted on the rover of the NASA). We also compute energies of formation and hydration to help interpret the water and volatile cycles on Mars, to determine the effect of hydration on the Raman spectra, and to predict the isotope partitioning. The WURM project supports NASA Mars2020 exploration mission, by offering the theoretical background for the Raman spectra. Mars2020 will carry two Raman spectrometers on the surface of Mars (Supercam instrument, co-developed in the Laboratory of Geology of Lyon, will be mounted on the rover of the NASA). We also compute energies of formation and hydration to help interpret the water and volatile cycles on Mars, to determine the effect of hydration on the Raman spectra, and to predict the isotope partitioning.
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 As of January 1st, 2017, the database contains 450 spectra covering 322 minerals. Selected calculations are performed at high pressures, several instabilities are identified and structural phase transitions are predicted at low temperatures.  As of January 1st, 2017, the database contains 450 spectra covering 322 minerals. Selected calculations are performed at high pressures, several instabilities are identified and structural phase transitions are predicted at low temperatures. 
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 Creative Commons License: The WURM project is licensed under a [[http://creativecommons.org/licenses/by-nc-sa/3.0/|Creative Commons Attribution-Noncommercial-Share Alike 3.0 Unported License]].  Creative Commons License: The WURM project is licensed under a [[http://creativecommons.org/licenses/by-nc-sa/3.0/|Creative Commons Attribution-Noncommercial-Share Alike 3.0 Unported License]]. 
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 * **Theoretical modeling of Raman spectra**, R. Caracas and E. Bobocioiu in Raman Spectroscopy Applied to Earth Sciences and Cultural Heritage EMU Notes in Mineralogy volume 12, Eds. J. Dubessy, M.-C. Caumon, F. Rull. Publisher: EMU (2012). * **Theoretical modeling of Raman spectra**, R. Caracas and E. Bobocioiu in Raman Spectroscopy Applied to Earth Sciences and Cultural Heritage EMU Notes in Mineralogy volume 12, Eds. J. Dubessy, M.-C. Caumon, F. Rull. Publisher: EMU (2012).
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 ===== CBP contribution to the project ===== ===== CBP contribution to the project =====
  
 Dans le cadre de ce projet, on est intéressés entre autres, à l’application et l’implémentation d’une méthode d’ordre élevé pour le calcul de l’énergie dans le code  ABINIT (Laboratoire de Géologie, Equipe de R. Caracas, Chercheur associé Ema Bobocioiu).  Dans le cadre de ce projet, on est intéressés entre autres, à l’application et l’implémentation d’une méthode d’ordre élevé pour le calcul de l’énergie dans le code  ABINIT (Laboratoire de Géologie, Equipe de R. Caracas, Chercheur associé Ema Bobocioiu). 
 Le travail de Cerasela Calugaru consiste à apporter une expertise dans l’application et l’implémentation des méthodes numériques associées.  Le travail de Cerasela Calugaru consiste à apporter une expertise dans l’application et l’implémentation des méthodes numériques associées. 
-En fonction des besoins des membres du projet, elle assure la mise à jour du code Abinit sur les serveurs du PSMN et son optimisation selon le compilateur utilisé. A partir de novembre 2013, Loïs Taulelle (PSMN) a pris en charge l'aspect installation du code ABINIT.+En fonction des besoins des membres du projet, elle assure la mise à jour du code Abinit sur les serveurs du PSMN et son optimisation selon le compilateur utilisé. 
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