Workshop on ab initio calculations in geosciences

Cracow, 22-25 October, 2008

Workshop Site:

Lecture Hall of W.Danka, 1 floor,
Pedagogical University,
ul.Podchorążych 2, Kraków

pre-Workshop events:

01/10/2008 Registration and abstract submission dedline
01/10/2008 Hotel reservation deadline

Programme:

Wednesday, 22 October, 2008
17:00	20:00	Registration	Lecture Hall of W.Danka, 1st floor; Pedagogical University, ul.Podchorążych 2, Kraków
19:00	21:00	Ice-breaker	Hotel Demel, ul. Glowackiego 22
Thursday, 23 October, 2008
9:00	9:10	Opening
9:10	10:50	Nico de Koker	Introduction to atomistic simulation through density functional theory.
10:50	11:10	Coffee break
11:10	12:00	Taku Tsuchiya	The role of ab-initio computations in Earth sctructure
12:00	12:30	Mainak Mookherjee	Structure and elasticity of serpentine at high-pressure
12:30	13:20	Kanani Lee	Interface between experimental and computational work
13:20	14:30	Lunch
14:30	15:00	Michael Ammann	Absolute difusion rates in Earth's mantle minerals from first p rinciples
15:00	15:30	Paweł T. Jochym	Elastic properties of materials derived with ab initio methods
15:30	16:00	Omar Adjaoud	First-principles phase diagram calculations for the HfC-TiC, Z rC-TiC and HfC-ZrC solid solutions
16:00	16:30	Coffe break
16:40	19:00	Tutorial session	VASP tutorial
19:30	21:30	Conference dinner
Friday, 24 October, 2008
9:00	10:40	Krzysztof Parlinski	PHONON
10:40	11:00	Coffee break
11:00	11:30	Mariana Derzsi	Lattice dynamics of Fe2SiO4-spinel
11:30	12:00	Jelle van Sijl	Molecular modelling of rare earth element complexation in subdu ction zone fluids
12:00	12:30	Przemysław Piekarz	Verwey phase transition in magnetite
12:30	13:00	Gerd Steinle-Neumann	Magneto-elastic effects in compressed cobalt
13:00	13:30	Nico de Koker	Simulating liquids
13:30	14:40	Lunch
14:40	15:30	Sandro Jahn	Large scale computations using potential models
15:30	16:00	Urszula D. Wdowik	CoO under pressure from first principles
16:00	17:00	Poster session	Coffee + refreshments
17:00	19:20	Tutorial session	PHONON
19:20	19:30	Closing
Saturday, 25 October, 2008
11:00	14:00	Guided city tour	Optional

Posters:

O. Adjaoud, G. Steinle-Neumann, and S. Jahn: Mg2SiO4 liquid under high pressure from molecular dynamics
D. Bernini , A. Audétat , D. Dolejš , H. Keppler: Zircon solubility in aqueous fluids at high pressures and temperatures
Johannes K. Fischer, Stefano Poli and Patrizia Fumagalli: The effects of Cr solubility in chlorites and its implications for Cr-clinochlore stability
E. Franzolin, M.W. Schmidt: CaCO3-MgCO3-FeCO3 phase diagram at upper mantle P,T conditions
J. Łażewski and M. Litwiniszyn: Phonons in kaneit under pressure
M. Mantovani , A. Escudero, M.D. Alba and A.I. Becerro: Chemical stability of clays in alkaline conditions
Mainak Mookherjee and Gerd Steinle-Neumann: High pressure behavior of phase-X
Małgorzata Sternik and Małgorzata Litwiniszyn: Effects of atom substitution on the electronic structure and dynamical properties of Fe, Co and Ni
Kamil Tokár: DFT study of structure properties and stability of Mg2SiO4 - wadsleyite and wadsleyite II
Zhengning Tang, Gerd Steinle-Neumann: Magnetic and electronic structure of Fe2SiO4 fayalite from first principles
Nicola Tosi, Ondrej Cadek: Is the long-wavelength geoid sensitive to the presence of postperovskite in the D” layer?
X. Wu, G. Steinle-Neumann, O. Narygina, C. McCammon, and L. Dubrovinsky: FeTiO3 perovskite decomposition into wüstite and ferropseudobrookite
Xiang Wu, Gerd Steinle-Neumann, and Leonid Dubrovinsky: A new high-pressure phase of Fe3P
Willem van Mierlo, Falko Langenhorst, Daniel Frost, Nobuyoshi Miyajima: Diffusion in the enstatite / majorite – pyrope system

Lecture Hall equipment:

Lecture Hall W.Danka is equipped with a stationary computer beamer and a PC available for the presentations. Please, handle your CD with presentation (Power Point) well before the talk, so that it can be installed on PC. You may also use own computer which can be plugged to the beamer. Overhead projector, and blackbords are also available. Invited talks are 40 minutes (including 10 minutes discussion). Oral contribution are 20 minutes (including 5 minutes discussion)

Posters:

Posters can be displayed during the whole Workshop, in the same place where coffee is served. The available area is 120 x 100 cm (H x W).

Tutorials:

Three computer rooms with 35 PC, and with tutors present, will be available during the Workshop. You may learn there the usage of the VASP and Phonon programs, try its options and run number of examples.