Monday Morning |
| Time |
Session |
Location |
Title |
| 0830 |
V11D |
MCC Level 1 |
State of the Art in Theory of Materials:
Methods and Applications I Posters
(joint with P, MR,
DI)
Presiding: B Winkler, Institut fuer Mineralogie, Abt.
Kristallographie, Johann Wolfgang Goethe-Universitat; B Kiefer, New Mexico
State University
[Session
PDF] |
| 0830 |
V11D-0519 |
MCC Level 1 |
Influence of water on the compressional
mechanism of $\beta$ and $\gamma$ spinels
*T Yamamoto, D A Yuen, I
Tanaka, H Adachi
POSTER [details] |
| 0830 |
V11D-0520 |
MCC Level 1 |
First-principles Study Of Hydrous Minerals,
$\delta$-AlOOH And Phase D (= G) Under High Pressure
*J Tsuchiya, T
Tsuchiya, S Tsuneyuki
POSTER [details] |
| 0830 |
V11D-0521 |
MCC Level 1 |
Liquid Water from Linear-Scaling
First-Principles Molecular Dynamics
M Fernandez-Serra, G Ferlat, *E
Artacho
POSTER [details] |
| 0830 |
V11D-0522 |
MCC Level 1 |
Layer shift phase transition in kaolins by
computer
*R A Hyde, G Steinle-Neumann, P Dera
POSTER [details] |
| 0830 |
V11D-0523 |
MCC Level 1 |
The Role of Shear in the Onset of Iron's
{\it bcc} to {\it hcp} Stress--Induced Phase Transition
*A Lew, K
Caspersen, M Ortiz, E Carter
POSTER [details] |
| 0830 |
V11D-0524 |
MCC Level 1 |
Finite-temperature Properties of bcc
Fe
*D Shook, S Pellab, Z Wu, R Cohen
POSTER [details] |
| 0830 |
V11D-0525 |
MCC Level 1 |
Understanding Fe-K Alloying at High
Pressure Using Density Functional Theory
*G Steinle-Neumann, K K Lee, R
Jeanloz
POSTER [details] |
| 0830 |
V11D-0526 |
MCC Level 1 |
Quasi-harmonic Predictions Of Structural
Parameters At High P,T
R M Wentzcovitch, *J Tsuchiya
POSTER [details] |
| 0830 |
V11D-0527 |
MCC Level 1 |
Modelling the Cores of Dislocations
Minerals
*A M Walker, J D Gale, B Slater, K Wright
POSTER [details] |
| 0830 |
V11D-0528 |
MCC Level 1 |
Molecular Dynamics Simulations of Diffusion
in a Silica Melt
*A Gemmell, D Fraser, K Refson
POSTER [details] |
| 0830 |
V11D-0529 |
MCC Level 1 |
Atomistic Simulations of PbTiO$_{3}$, PMN,
and PMN-PT: using shell model potentials fitted to first principles
results
*A Asthagiri, Z Wu, M Sepliarsky, R Cohen
POSTER [details] |
| 0830 |
V11D-0530 |
MCC Level 1 |
First principles studies of the system
$Fe_{2}O_{3}-FeTiO_{3}$; phase stability and magnetism
*B P Burton, A
Chaka, D Singh
POSTER [details] |
| 0830 |
V11D-0531 |
MCC Level 1 |
Monte Carlo Simulations of Feldspar
Dissolution Kinetics
*L Zhang, A Luttge
POSTER [details] |