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EPJ Web of Conferences

Vol. 14 (2011)

Fundamentals of Thermodynamic Modelling of Materials


INSTN - CEA Saclay, France, November 15-19, 2010
Bo Sundman, Constantin Meis, Pierre-Richard Dahoo, Eric Simoni and Julian D. Gale (Ed.)

ISBN:978-2-7598-0648-5



-  Monday lectures
Open Access

Computational Thermodynamics, an overview    01001
S. G. Fries
Published online: 13 May 2011
DOI: http://dx.doi.org/10.1051/epjconf/20111401001
Abstract PDF (4.161 MB) NASA ADS Abstract Service

Open Access

Application of Computational Thermodynamics for superalloys    01002
R. C. Reed, A. Sato, T. Tao and N. Warnken
Published online: 13 May 2011
DOI: http://dx.doi.org/10.1051/epjconf/20111401002
Abstract PDF (6.335 MB) NASA ADS Abstract Service

Open Access

Thermodynamic Modelling    01003
B. Sundman
Published online: 13 May 2011
DOI: http://dx.doi.org/10.1051/epjconf/20111401003
Abstract PDF (1.121 MB) NASA ADS Abstract Service

Open Access

Beyond standard DFT    01004
G. Kresse
Published online: 13 May 2011
DOI: http://dx.doi.org/10.1051/epjconf/20111401004
Abstract PDF (3.911 MB) NASA ADS Abstract Service

Open Access

Computer session on thermodynamics    01005
B. Sundman
Published online: 13 May 2011
DOI: http://dx.doi.org/10.1051/epjconf/20111401005
Abstract Online Material NASA ADS Abstract Service

Open Access

Computer session 1 on DFT    01006
G. Kresse
Published online: 13 May 2011
DOI: http://dx.doi.org/10.1051/epjconf/20111401006
Abstract Online Material NASA ADS Abstract Service



-  Tuesday lectures
Open Access

Thermodynamics from lattice dynamics with DFT    02001
S. Baroni
Published online: 13 May 2011
DOI: http://dx.doi.org/10.1051/epjconf/20111402001
Abstract PDF (3.360 MB) NASA ADS Abstract Service

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Potential Energy Surfaces    02002
J. Gale
Published online: 13 May 2011
DOI: http://dx.doi.org/10.1051/epjconf/20111402002
Abstract PDF (4.583 MB) NASA ADS Abstract Service

Open Access

Monte Carlo Simulations    02003
F. Soisson
Published online: 13 May 2011
DOI: http://dx.doi.org/10.1051/epjconf/20111402003
Abstract PDF (2.325 MB) NASA ADS Abstract Service

Open Access

Monte Carlo for spin crossover compounds    02004
J. Linares, A. Gindulescu, A. Rotaru, M. Paez, C. Chong and J. Nasser
Published online: 13 May 2011
DOI: http://dx.doi.org/10.1051/epjconf/20111402004
Abstract PDF (1.708 MB) NASA ADS Abstract Service

Open Access

Computer session on Monte Carlo    02005
F. Soisson
Published online: 13 May 2011
DOI: http://dx.doi.org/10.1051/epjconf/20111402005
Abstract Online Material NASA ADS Abstract Service

Open Access

Computer session 2 on DFT    02006
J. Linares
Published online: 13 May 2011
DOI: http://dx.doi.org/10.1051/epjconf/20111402006
Abstract Online Material NASA ADS Abstract Service



-  Wednesday lectures
Open Access

Thermodynamic Assessments    03001
N. Dupin
Published online: 13 May 2011
DOI: http://dx.doi.org/10.1051/epjconf/20111403001
Abstract PDF (2.567 MB) NASA ADS Abstract Service

Open Access

Experimental Data for Assesments    03002
J.-M. Joubert
Published online: 13 May 2011
DOI: http://dx.doi.org/10.1051/epjconf/20111403002
Abstract PDF (4.342 MB) NASA ADS Abstract Service

Open Access

Theoretical data for assessments    03003
P. A. Korzhavyi
Published online: 13 May 2011
DOI: http://dx.doi.org/10.1051/epjconf/20111403003
Abstract PDF (14.01 MB) NASA ADS Abstract Service

Open Access

Exttrapolations from thermodynamic models    03004
S. G. Fries
Published online: 13 May 2011
DOI: http://dx.doi.org/10.1051/epjconf/20111403004
Abstract PDF (1.197 MB) NASA ADS Abstract Service

Open Access

Computer session on molecular dynamics - Tutorial in Force Field Simulation of Materials with GULP    03005
Julian D. Gale
Published online: 13 May 2011
DOI: http://dx.doi.org/10.1051/epjconf/20111403005
Abstract PDF (176.6 KB) NASA ADS Abstract Service

Open Access

Computer session on thermodynamic assessments    03006
N. Dupin
Published online: 13 May 2011
DOI: http://dx.doi.org/10.1051/epjconf/20111403006
Abstract Online Material NASA ADS Abstract Service



-  Thursday lectures
Open Access

Simulation of the Thermodynamics of surfaces and interfaces    04001
J. Gale
Published online: 13 May 2011
DOI: http://dx.doi.org/10.1051/epjconf/20111404001
Abstract PDF (6.577 MB) NASA ADS Abstract Service

Open Access

Multicomponent diffusion simulation    04002
L. Höglund
Published online: 13 May 2011
DOI: http://dx.doi.org/10.1051/epjconf/20111404002
Abstract PDF (1.091 MB) NASA ADS Abstract Service

Open Access

Phase Field Simulations    04003
A. Finel
Published online: 13 May 2011
DOI: http://dx.doi.org/10.1051/epjconf/20111404003
Abstract PDF (9.096 MB) NASA ADS Abstract Service

Open Access

Computer session on diffusion simulation    04004
L. Höglund
Published online: 13 May 2011
DOI: http://dx.doi.org/10.1051/epjconf/20111404004
Abstract PDF (317.7 KB) NASA ADS Abstract Service



-  Friday lectures
Open Access

Magnetic Models for Computational Thermodynamics    05001
P. A. Korzhavyi
Published online: 13 May 2011
DOI: http://dx.doi.org/10.1051/epjconf/20111405001
Abstract PDF (23.65 MB) NASA ADS Abstract Service

Open Access

High Pressure Models for Computational Thermodynamics    05002
M.H.G. Jacobs
Published online: 13 May 2011
DOI: http://dx.doi.org/10.1051/epjconf/20111405002
Abstract PDF (8.360 MB) NASA ADS Abstract Service