3 Works

Cr-Fe-Ni Sigma Phase Finite Temperature Calculations

Matthew Feurer, Brandon Bocklund, Shunli Shang, Allison Beese & Zi-Kui Liu
The Cr-Fe-Ni system is of great technological importance and is a fundamental part of many key alloys. The sigma phase, much like other topologically close-packed phases, is a brittle phase that is detrimental to the properties of the alloys in which it forms. This work uses first-principles calculations based on density functional theory (DFT) to develop a description for the sigma phase using a 5 sublattice model with magnetic configurations considered. A high-throughput DFT workflow...

ZEOMICS: Zeolites and Microporous Structures Characterization

Eric First, Chrysanthos Gounaris, James Wei & Christodoulos Floudas
ZEOMICS is an automated computational method for characterizing the three-dimensional porous networks of microporous materials, such as zeolites. The original database was developed by Princeton University and includes information about topological features for 204 unique zeolite frameworks built from the International Zeolite Associations (IZA) structural database . Data is generated using several algorithmic steps applied to a structural CIF. The dataset includes information on pore size distributions, accessible surface area and volume as a function...

Dielectric and Piezoelectric Properties of Ceramics

Yachao Chen, Geoff Brennecka, Vanessa Meschke, Kevin Cruse, Kelsey Cannon, Mary Dougherty & Katie Fisk
Piezoelectric and ferroelectric properties are know to be closely associated with proximity to phase transitions, but attempts to identify general rules for identifying and exploiting such phase transitions have had limited success. By learning from a wide range of literature reports, we hope to identify relationships and descriptors that are more predictive than existing design rules based on things like crystal chemistry (such as tolerance factors) or empirical mixing rules. Initial efforts have focused on...

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