Organisers

• Michele Warren (The University of Oxford)
• Bjoern Winkler (Mineralogie, Universitaet Frankfurt)
• Sandro Scandolo (The Abdus Salam ICTP)

Supports

 ESF

 CECAM

 Psi-k

 COST - MolSimu

Description

Mineralogical problems involve a vast range of materials and behaviour, from simple minerals at extreme conditions (very high temperatures at very high pressures) to complex interactions between minerals, fluids, contaminants and bioorganisms. Hence there is not only a reliance on the fundamental methodologies of physics and chemistry, but also a significant overlap with materials science, engineering and the biosciences. Due to the need to answer challenging and relevant questions, the mineral sciences continue to act as a test-bed for many emerging theoretical and experimental techniques and motivate new advances.

The complexity and diversity of mineralogical problems require the integration of theoretical, computational and experimental approaches. As in previous meetings (beginning in 1997), we intend that the diverse needs and expectations of participants from the viewpoint of their different subfields will become evident during discussions of each presentation, and and will help us to define the extent to which

• theory is sufficiently accurate to experiment to be useful


• experiment is sufficiently accurate to test theories


• both theory and experiment can address complex systems


• results from distinct computational approaches are comparable
  

The workshop also seeks to exploit the momentum of EuroMinSci and developments in 'e-science' to further collaboration and knowledge transfer.

In all past workshops (e.g. 1997, 2000, 2004), presentations of computational and experimental research are made to scientists from both communities, in a single session. All speakers will be required to make their talk accessible to those with a whole range of backgrounds, in order that other participants can then discuss ways in which their own research might benefit. It is intended that presentations will be sufficiently detailed to germinate ideas for new collaborations and that there will be frequent opportunities for discussion.



It is intended that an abstract volume will be produced, with extended abstracts (5 pages). A Latex template can be found here.



This event is made possible thanks to the partial support from the European Science Foundation (ESF) under the EUROCORES Programme EuroMinScI, through contract No. ERAS-CT-2003-980409 of the European Commission, DG Research, FP6. We are also grateful to support from Psi-k and the COST-Molsimu initiative.

Scientific Objectives

• Behaviour at high pressures and temperatures, including phase transitions and thermoelastic properties;


• Structures and properties of amorphous and disordered materials, including non-equilibrium processes;


• Defects and microstructures and their effects on mechanical, electrical, and transport properties.


• Transport mechanisms (and thus kinetics) at the atomic length scale, e.g diffusion, defect migration, leaching, thermal and electrical conductivity;


• Trace elements and isotope partitioning, with implications for models of the Earth's composition and evolution as well as environmental monitoring;


• Structure, properties and reactivities of mineral surfaces in the biosphere, atmosphere and hydrosphere;


• Spectroscopy of minerals and the quantitative interpretation of spectra.

References

[1] R. Martonak, A. Laio, M. Bernasconi, C. Ceriani, P. Raiteri, F. Zipoli, M. Parrinello Simulation of structural phase transitions by metadynamics, Zeitschrift fur Kristallographie (Computational Crystallography special edition) 220 489 (2005)

[2] U. Hantsch, B. Winkler, C.J. Pickard, J.D. Gale, M.C. Warren, V. Milman and F. Mauri Theoretical investigation of moganite, European Journal of Mineralogy 17 21 (2005)

[3] D. Alfè Melting Curve of MgO from First-Principles Simulations, Physical Review Letters 94 235701 (2005)

[4] A.R. Oganov and S. Ono Theoretical and experimental evidence for a post-perovskite phase of MgSiO₃ in Earth's D'' layer, Nature 430 445 (2004)

[5] S. Kerisit, A. Marmier, and S.C. Parker Ab Initio Surface Phase Diagram of the (1014) Calcite Surface, Journal of Physical Chemistry B 109 18211 (2005)

[6] D. Mainprice, A. Tommasi, H. Couvy, P. Cordier and D.J. Frost Pressure sensitivity of olivine slip systems and seismic anisotropy of Earth's upper mantle, Nature 433 731 (2005)

[7] L. Ehm, P. Dera, K. Knorr, B. Winkler, A. Krimmel and P. Bouvier Crystal structure of the Chevrel phase SnMo₆S₈ at high pressure, Physical Review B 72 014113 (2005)