Activity EosFit Workshop

EosFit workshop at ECM-2015 in Rovinj

Friday August 28^th 2015

Hotel Park, Rovinj, Croatia

An equation of state (EoS) describes how the volume or density of a material varies with changes in pressure and temperature. It also defines how some of the elastic properties of the material change in response to compression and expansion. Equations of state therefore provide not only fundamental thermodynamic data but also give insights in to the details of interatomic interactions within the solid state, as it is these that resist the externally-applied compressive stresses. EoS are thus fundamental to understanding the structure-property relationships in crystalline materials. Workshop participants will be introduced to equations of state to describe the volume variation of crystals with pressure and temperature, and taught how to use the EosFit-7 software to determine elastic parameters from diffraction data.

Organisers:
Dr. Ross J. Angel, University of Padova
Dr. Tiziana Boffa-Ballaran, Bayreuth
Dr. Matteo Alvaro, University of Padova
Dr. Daria Pasqual, University of Padova

Workshop Program:

The workshop will open with lectures to briefly introduce the theory behind the elastic response of crystals to pressure and the concepts behind equations of state (EoS). The EosFit program (Angel et al., 2014) will be demonstrated and the participants will be guided through several worked examples on their own computers. The afternoon will be devoted to advanced topics, and to showing participants how to analyse their own high-pressure and/or high-temperature data. Participants are expected to have a good knowledge of basic diffraction theory and crystallography. No previous knowledge of EoS will be required, although participants will gain more from the workshop if they have collected their own data, or plan to do so in the near future. Participants are strongly encouraged to bring their own datasets, especially problem datasets, for analysis and discussion.

Angel R.J., Gonzalez-Platas J. and Alvaro M., 2014. EosFit-7c and a Fortran module (library) for equation of state calculations. Zeitschrift Fur Kristallographie 229, 405-419.

Workshop Fee: 30 €

Registration: Participation in the EosFit workshop is only possible by registering for the ECM at ecm29.ecanews.org/participate/registration/

Links: Announcement (.pdf 64kb), download the EosFit program from www.rossangel.com