EFFECTIVE HAMILTONIANS FOR THE PREDICTION OF
PHASE EQUILIBRIA AND PHYSICAL PROPERTIES FROM FIRST PRINCIPLES

Participants

Mark Asta, Sandia
Laurent Bellaiche, Arkansas
Ben Burton, NIST
Gerd Ceder, MIT
Eric Cockayne, NIST
Alessio Filippetti, UCSB
Karin Rabe, Rutgers
David Singh, NRL
Wallace Smith, ONR
Anton Van der Ven, MIT


Objective

The objective of this working group is to develop a unified effective Hamiltonian method for predicting phase transitions, phase equilibria, and physical properties from first principles.

Workshops

The first workshop was held at NIST, Gaithersburg, MD, on June 22-23, 2000.
A workshop on Thermodynamic and Structural Properties of Materials was held in Avignon, France on September 10-14, 2001.


Other sites of interest:

Ferroelectric Perovskites: Morphotropic Phase Boundary page


For more information on the Effective Hamiltonian Working Group, please contact Ben Burton at benjamin.burton@nist.gov or Eric Cockayne at eric.cockayne@nist.gov

Last update: 10/10/01