HR: 17:20h
AN: NG12D-05 INVITED     [PDF]
TI: The Future of Computational Mineral Physics
AU: * Cohen, R E
EM: cohen@gl.ciw.edu
AF: Geophysical Laboratory Carnegie Institution of Washington, 5251 Broad Branch Rd., N.W., Washington, DC 20015
AB: Great strides have been made in developing generally applicable methods to study Earth materials from first-principles, and the future will see great increases in accuracy and applications to more and more materials problems relevant to solid Earth geophysics. Two major hurdles which are slowly being overcome and (1) the computational and methodological demands for studying complex minerals and (2) insufficient accuracy in the most commonly used density functionals. Minerals important in the Earth pose a number of challenges to theory. For instance, they are complex solid solutions, and they usually contain troublesome transition metal ions, especially ferrous and ferric iron. Secondly, though some geophysically important properties are straightforward, if involved to compute, such as equations of state and elasticity, others are more difficult, such as transport properties including diffusivity, thermal and electrical conductivity, and anelasticity. These properties may also be dependent on defects and mesoscopic structure. The immediate future of computational mineral physics can be seen by looking at advances in theoretical materials research. Future prospects will be discussed.
DE: 3909 Elasticity and anelasticity
DE: 3919 Equations of state
DE: 3924 High-pressure behavior
DE: 3994 Instruments and techniques
SC: Nonlinear Geophysics [NG]
MN: 2003 Fall Meeting