WK.01  Introduction to Modelling High-Pressure Single-Crystal Diffraction Data  CANCELLED

 

Organizers:

Elinor Spencer

Virginia Tech Univ.

[email protected]

Nancy Ross

Virginia Tech Univ.

[email protected]

Carla Slebodnick

Virginia Tech Univ.

[email protected]

 

The objective of this workshop is to provide a comprehensive introduction into the analysis and interpretation of high-pressure single-crystal diffraction (HP-XRD) data. The workshop will comprise a series of short lectures given by experienced high-pressure crystallographers that will provide an insight into the fundamental theory underpinning accurate HP-XRD data analysis. However, the majority of the workshop will be focused towards providing extensive hands-on HP-XRD data analysis, enabling the participant to obtain experience with the advanced features of EoSFit and the Olex2 software.

 

The principle aims of this workshop are:

·  To provide a basic understanding of elasticity in crystalline materials, and explain the relevance of equations of state (EoS) and finite strain calculations for the HP analysis of both mineral and chemical compounds.

 

· To demonstrate how elastic constants of a crystalline compound can be deduced from high-pressure unit cell parameters via the correct EoS modelling of the data. This will include practical demonstrations with EoSFit (R. J. Angel: http://www.rossangel.com).

 

· To provide hands-on training on the modelling of common types disorder seen in high-pressure mineral and chemical structures, and how to perform refinements with restricted data (i.e. partial datasets). This aspect of the course will involve the demonstration of the advanced modelling features available in Olex2 (http://www.olexsys.org).

 

All participants must pre-register for the workshop and submit the following fee with their meeting registration form:

Student or Post-doc - $120 before May 31,  $150 on or after June 1

All others - $160 before May 31,  $200 on or after June 1