Session Index

Session H30: Focus Session: Frontiers in Computational Thermodynamics of Materials

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Abstracts
Sponsoring Units: FIAP
Chair: Stefano Curtarolo, Duke University
Room: D139


Tuesday, March 16, 2010
8:00AM - 8:12AM

 H30.00001: Chasing Exotic Binary Alloy Compounds: The Necessary Synergy of Cluster Expansion and High-Throughput Methods
Stefano Curtarolo , Gus L. W. Hart , Ohad Levy

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Tuesday, March 16, 2010
8:12AM - 8:24AM

 H30.00002: Equilibrium and metastable shapes of platinum nanoparticles from first principles
Roman Chepulskyy , Stefano Curtarolo

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Tuesday, March 16, 2010
8:24AM - 8:36AM

 H30.00003: Free energy reconstruction from steered dynamics: applications to vacancy migration in Fe, phase coexistence in FeCr and structural transitions in LJ$38$
Manuel Athenes , Mihai-Cosmin Marinica , Gilles Adjanor

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Tuesday, March 16, 2010
8:36AM - 9:12AM

 H30.00004: First-principles calculations of free energies of solids
Invited Speaker: Vidvuds Ozolins

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Tuesday, March 16, 2010
9:12AM - 9:24AM

 H30.00005: Stationary properties of the entropy as a functional of the pair correlation and their application to DFT calculations of free energy
D.M. Nicholson , C.Y. Gao , D.J. Keffer

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Tuesday, March 16, 2010
9:24AM - 9:36AM

 H30.00006: Ab initio molecular dynamics simulations of molten Al$_{1-x}$Si$_{x}$ alloys
M. Kim , K. H. Khoo , T.-L. Chan , G. Schofield , James R. Chelikowsky

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Tuesday, March 16, 2010
9:36AM - 9:48AM

 H30.00007: Theoretical study of the atomic structure and thermodynamics of amorphous hafnia
Xuhui Luo , Alex Demkov

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Tuesday, March 16, 2010
9:48AM - 10:24AM

 H30.00008: Generating and utilizing derivative structures
Invited Speaker: Gus L. W. Hart

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Tuesday, March 16, 2010
10:24AM - 10:36AM

 H30.00009: Predictions of the $\mathrm{Pt}_{8}\mathrm{Ti}$ phase in unexpected systems
Richard Taylor , Stefano Curtarolo , Gus Hart

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Tuesday, March 16, 2010
10:36AM - 10:48AM

 H30.00010: Calculating Thermodynamic Properties for Classical and DFT Hamiltonians
G. Brown , D. M. Nicholson , M. Eisenbach

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Tuesday, March 16, 2010
10:48AM - 11:00AM

 H30.00011: Geometrical frustration and macroscopic residual entropy in an elemental boron explained by a frustrated Ising model
T. Ogitsu , F. Gygi , J. Reed , M. Udagawa , Y. Motome , E. Schwegler , G. Galli

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