HR: 10:20h
AN: V21E-01 INVITED     [PDF]
TI: FIRST PRINCIPLES PHASE DIAGRAM CALCULAIONS WITH THE MAPS PACKAGE
AU: * Burton, B P
EM: benjamin.burton@nist.gov
AF: NIST, A226/223 NIST 1 Bureau Drive, Gaithersburg, MD 20899 United States
AB: The MAPS, MIT ab initio software package (http://cms.northwestern.edu/Group.html) was used to perform first principles phase diagram calculations (FPPD) for the mineral systems: $CaCO_{3}-MgCO_{3}$; $CdCO_{3}-MgCO_{3}$; $CaCO_{3}-MgCO_{3}$; and NaCl-KCl. General characteristics of FPPD calculations will be reviewed and details of specific calculations will be discussed. Particular attention will be given to: the prediction of new stable ordered phases; metastable ordered phases; and the role of vibrational entropy in phase stability.
DE: 3939 Physical thermodynamics
SC: Volcanology, Geochemistry, Petrology [V]
MN: 2003 Fall Meeting