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Title: Thermodynamics and Kinetics of Phase Transformations in Energy Materials (Final Report)

Abstract

The primary goal of this program is to develop computational tools and methodology for enabling a shift from empirical trial-and-error driven materials discovery towards data and information technology driven design of materials with targeted functional properties. Both thermodynamic and kinetic factors need to be taken into account when designing new materials. Thermodynamics sets the necessary-but-not-sufficient conditions for the suitability of a particular material in a given application, while the kinetics controls the rates of microscopic processes and hence the performance in energy applications (e.g., power in energy storage, conversion efficiencies in solar cells and thermoelectrics, chemical activity in catalysis). The complexity of these phenomena makes computational design difficult, not least due to the lack of suitable theoretical methods and computational tools. To address these needs, we develop systematic, quantitatively accurate first-principles methods to address two important problems: (i) predict and optimize the thermodynamics of materials over a large composition and structure space, and (ii) model kinetic processes such as mass and heat transport in crystalline solids under non-equilibrium conditions. These tasks are addressed by combining high-throughput computation with automatic construction of accurate lattice models using mathematically rigorous methods of information theory, such as compressive sensing and Bayesian inference.

Authors:
 [1];  [2]
  1. Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science and Engineering
  2. Yale Univ., New Haven, CT (United States). Dept. of Materials Science & Engineering
Publication Date:
Research Org.:
Northwestern Univ., Evanston, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1526112
Report Number(s):
DOE-Northwestern-ER-46433
DOE Contract Number:  
FG02-07ER46433; FOA-0000768
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Wolverton, Chris, and Ozolins, Vidvuds. Thermodynamics and Kinetics of Phase Transformations in Energy Materials (Final Report). United States: N. p., 2019. Web. doi:10.2172/1526112.
Wolverton, Chris, & Ozolins, Vidvuds. Thermodynamics and Kinetics of Phase Transformations in Energy Materials (Final Report). United States. doi:10.2172/1526112.
Wolverton, Chris, and Ozolins, Vidvuds. Thu . "Thermodynamics and Kinetics of Phase Transformations in Energy Materials (Final Report)". United States. doi:10.2172/1526112. https://www.osti.gov/servlets/purl/1526112.
@article{osti_1526112,
title = {Thermodynamics and Kinetics of Phase Transformations in Energy Materials (Final Report)},
author = {Wolverton, Chris and Ozolins, Vidvuds},
abstractNote = {The primary goal of this program is to develop computational tools and methodology for enabling a shift from empirical trial-and-error driven materials discovery towards data and information technology driven design of materials with targeted functional properties. Both thermodynamic and kinetic factors need to be taken into account when designing new materials. Thermodynamics sets the necessary-but-not-sufficient conditions for the suitability of a particular material in a given application, while the kinetics controls the rates of microscopic processes and hence the performance in energy applications (e.g., power in energy storage, conversion efficiencies in solar cells and thermoelectrics, chemical activity in catalysis). The complexity of these phenomena makes computational design difficult, not least due to the lack of suitable theoretical methods and computational tools. To address these needs, we develop systematic, quantitatively accurate first-principles methods to address two important problems: (i) predict and optimize the thermodynamics of materials over a large composition and structure space, and (ii) model kinetic processes such as mass and heat transport in crystalline solids under non-equilibrium conditions. These tasks are addressed by combining high-throughput computation with automatic construction of accurate lattice models using mathematically rigorous methods of information theory, such as compressive sensing and Bayesian inference.},
doi = {10.2172/1526112},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {6}
}