Focus Session: Frontiers in Computational Thermodynamics of Materials
FOCUS · H30 ·
Presentations
-
Chasing Exotic Binary Alloy Compounds: The Necessary Synergy of Cluster Expansion and High-Throughput Methods
ORAL
–
Authors
-
Stefano Curtarolo
- Duke University, Durham NC and Weizmann Institute of Science, Rehovot, Israel
- Duke University
- Duke University and Weizmann Institute of Science
-
Gus L. W. Hart
- Brigham Young University, Provo UT
- Brigham Young University
- Brigham Young University, Provo, UT, USA
-
Ohad Levy
- NCRN, Negev, Israel
-
-
Equilibrium and metastable shapes of platinum nanoparticles from first principles
ORAL
–
Authors
-
Roman Chepulskyy
- Duke University
-
Stefano Curtarolo
- Duke University, Durham NC and Weizmann Institute of Science, Rehovot, Israel
- Duke University
- Duke University and Weizmann Institute of Science
-
-
Free energy reconstruction from steered dynamics: applications to vacancy migration in Fe, phase coexistence in FeCr and structural transitions in LJ$38$
ORAL
–
Authors
-
Manuel Athenes
- CEN Saclay
-
Mihai-Cosmin Marinica
- SRMP CEA Saclay
- CEA, DEN, SRMP, F-91191 Gif-sur-Yvette
-
Gilles Adjanor
- MMC, EDF Centre des Renardieres
-
-
First-principles calculations of free energies of solids
COFFEE_KLATCH · Invited
–
Authors
-
Vidvuds Ozolins
- University of California Los Angeles Department of Materials Science
- Dept. of Materials Science \& Engineering, University of California, Los Angeles
- Univ. of California, Los Angeles
- University of California, Los Angeles
-
-
Stationary properties of the entropy as a functional of the pair correlation and their application to DFT calculations of free energy
ORAL
–
Authors
-
Donald Nicholson
- ORNL
- Oak Ridge National Laboratory
-
C.Y. Gao
- Oak Ridge National Laboratory
-
D.J. Keffer
- University of Tennessee, Knoxville
-
-
Ab initio molecular dynamics simulations of molten Al$_{1-x}$Si$_{x}$ alloys
ORAL
–
Authors
-
M. Kim
- University of Texas at Austin
-
K. H. Khoo
- University of Texas at Austin
-
T.-L. Chan
- Resselaer Polytechnic Institute
-
G. Schofield
- University of Texas at Austin
-
James Chelikowsky
- University of Texas, Austin
- University of Texas at Austin
- The University of Texas at Austin
- University of Texas
-
-
Theoretical study of the atomic structure and thermodynamics of amorphous hafnia
ORAL
–
Authors
-
Xuhui Luo
- UT Ausitn
-
Alex Demkov
- UT Austin
-
-
Generating and utilizing derivative structures
COFFEE_KLATCH · Invited
–
Authors
-
Gus L. W. Hart
- Brigham Young University, Provo UT
- Brigham Young University
- Brigham Young University, Provo, UT, USA
-
-
Predictions of the $\mathrm{Pt}_{8}\mathrm{Ti}$ phase in unexpected systems
ORAL
–
Authors
-
Richard Taylor
- Brigham Young University
-
Stefano Curtarolo
- Duke University, Durham NC and Weizmann Institute of Science, Rehovot, Israel
- Duke University
- Duke University and Weizmann Institute of Science
-
Gus L. W. Hart
- Brigham Young University, Provo UT
- Brigham Young University
- Brigham Young University, Provo, UT, USA
-
-
Calculating Thermodynamic Properties for Classical and DFT Hamiltonians
ORAL
–
Authors
-
G. Brown
- Florida State University
- Computer Science and Mathematics Division, ORNL, Oak Ridge, TN 37831
-
Donald Nicholson
- ORNL
- Oak Ridge National Laboratory
-
M. Eisenbach
- ORNL
-
-
Geometrical frustration and macroscopic residual entropy in an elemental boron explained by a frustrated Ising model
ORAL
–
Authors
-
Tadashi Ogitsu
- LLNL
- Lawrence Livermore National Laboratory
-
Francois Gygi
- Department of Applied Science and Department of Computer Science, University of California Davis
- University of California Davis
- Dept. Applied Science \& Dept. Computer Science, UC Davis
- UC Davis
- Dept. of Applied Science and Dept. of Computer Science, UC Davis
-
J. Reed
- LLNL
-
M. Udagawa
- University of Tokyo
- U Tokyo
-
Y. Motome
- University of Tokyo
- U Tokyo
-
Eric Schwegler
- Lawrence Livermore National Laboratory
- LLNL
-
Giulia Galli
- Dept. of Chemistry and Dept. of Physics, UC Davis
- Department of Chemistry and Department of Physics, University of California Davis
- Dept of Chemistry \& Dept Physics, UC Davis
- Department of Chemistry and Department of Physics, UC Davis, USA
- Department of Chemistry and Department of Physics, University of California, Davis
- UC Davis
- Department of Chemistry, University of California, Davis, USA
- University of California, Davis
- Department of Chemistry and Department of Physics, University of California, Davis, CA, 95616
- Department of Chemistry and Department of Physics, University of California, Davis, CA 95616
- Chemistry Department and Physics Department UC Davis, Davis CA
-