Materials Theory

Eight CEMS research groups primarily focus on materials theory with their interest spanning different types of problems including soft matter, polymers, crystalline materials, and their defects. These CEMS research groups use a variety of analytical approaches, computational simulations, and novel data science tools to design and discover new materials in addition to explaining the experimental observations and materials phenomena. The theoretical research performed is fundamentally interdisciplinary and collaborative with strong connections to different disciplines including physics, chemistry, and computer science. Collaborations with experimental research groups in CEMS and other departments is an essential part of the CEMS materials theory groups, and iterative collaborative loops are established and supported with the help of multiple materials research centers present on the University of Minnesota campus. The efforts of theorists is supported by both federal funding agencies and multiple industrial supporters. 

Relevant Collaborative Partners and Core Facilities

The computational work performed by materials theorists at CEMS heavily relies on the computer clusters hosted by the Minnesota Supercomputing Institute (MSI). MSI currently has an IT raised floor surface of approximately 3700 sq.ft. and over 1 MW of available power, and it hosts three computing clusters with more than 70.000 CPU cores. Additionally, many CEMS materials theorists are members of the University of Minnesota Materials Research Science and Engineering Center (MRSEC), and the Center for Quantum Materials (CQM), and regularly collaborate with the experimentalists in these centers. The College of Science and Engineering Data Science Initiative and IPRIME also have CEMS faculty as affiliates.

Major Funding Sources

Selected Publications

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Review of computational approaches to predict the thermodynamic stability of inorganic solids

mat

Improvements in the availability of  open materials databases have transformed the accessibility of computational materials design approaches. This article reviews the fundamentals of calculating thermodynamic stability using first-principles methods, which plays a central role in such databases, and prediction of new materials. Read More...

Related Faculty: Chris Bartel

Free carrier induced ferroelectricity in layered perovskites

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Ferroelectrics are materials which have a spontaneous macroscopic electric dipole moment that can be flipped by the application of an external electric field. Even though ferroelectricity is considered to be at odds with the presence of free electrons in a material, this study shows that it is possible that the introduction of such carriers via doping can induce ferroelectricity.  Read More...

Related Faculty: Turan Birol

Identifying a critical micelle temperature in simulations of disordered asymmetric diblock copolymer melts.

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Experiments on asymmetric diblock copolymers at temperatures slightly above the order-disorder transition temperature indicate the existence of a dense fluid of micelles. Using molecular dynamics simulations, CEMS researchers identified a higher critical micelle temperature below which micelles appear. Read More...

Related Faculty: Kevin Dorfman, David Morse