Functional materials are at the heart of technological advancements, with their extraordinary ability to respond to external stimuli such as temperature, pressure, electric or magnetic fields. They’re the building blocks of sensors, actuators, and energy devices. If you’re fascinated by materials that can help harvest solar energy, store electricity, or convert heat into electricity, this specialization offers the chance to work on materials that will power the next generation of technology.
Participating Faculty
We have several faculty who work in computational materials science. Explore their research interests and their profiles below.
Mahshid Ahmadi
Assistant Professor
Profile
Research Areas
Dynamic materials and devices; synthesis and development of solution processable hybrid materials; electronic and ionic transport in semiconductors; probing time-resolved dynamics; and development of novel materials for high energy radiation sensors
Gerd Duscher
Professor
Profile
Research Areas
Electrical activity at interfaces and crystal defects; atomic and electronic structure at interfaces; atomic resolution Z-contrast imaging; atomic resolution electron energy-loss spectroscopy; and atomic structure calculations with density functional theory.
Takeshi Egami
UT-ORNL Distinguished Scientist/Professor Director, Joint-Institute for Neutron Sciences
Profile
Research Areas
Neutron scattering research; x-ray scattering research; high-temperature superconductivity; electronic oxides; structure and dynamics of liquids and glasses; superconducting oxides and chalcogenides.
Dustin Gilbert
Assistant Professor
Profile
Research Areas
Structural, magnetic, electrical, & thermal properties of nanostructured systems including nanoparticles, wires, continuous & pattered thin films; e-beam & photolithography defined features, patterned subtstrates, & nanocomposite materials; and neutron scattering to identify buried magnetic features. X-ray scattering for chemical and magnetic spectroscopy and imaging.
Bin Hu
Professor
Profile
Research Areas
Magnetic studies of exciton-exciton and exciton-charge interactions in organic light-emitting and photovoltaic devices; magnetic control of constructive and non-constructive excited state and charge transport processes in organic semiconducting materials; spin injection and polarization effects on electroluminescence in organic light-emitting diodes; and singlet and triplet photovoltaic channels in organic solar cells.
David Keffer
Professor
Profile
Research Areas
Multi-Scale materials modeling; advanced Materials for renewable energy systems; computational interpretation of X-ray & neutron scattering experiments; classical molecular dynamics simulation; density functional theory; sustainable energy, structure/property relationships in nanostructured materials; coarse-Grained Modeling of polymers.
Veerle Keppens
Department Head
Profile
Research Areas
Elastic constants and lattice dynamics of novel materials, including transition metal oxides; frustrated magnets and spin glasses; and thermoelectric materials
Charles Melcher
Research Professor
Profile
Research Areas
Discovery and development of new scintillation materials; characterization of new luminescent materials via optical and x-ray spectroscopy; implementation of emerging scintillator technology; and single crystal growth and powder synthesis of novel scintillation materials
Katharine Page
Assistant Professor
Profile
Research Areas
New insights into complex functional materials, both bulk and nano, through advances in structural characterization; Ferroelectric oxides; Energy conversion materials; Nanoscale catalysts.
Philip Rack
Professor, Leonard G. Penland Chair
Profile
Research Areas
Thin-film processing and characterization; materials and device nanofabrication; nanoscale electron, ion, and photon beam induced processing; combinatorial thin film synthesis for rapid materials discovery; materials integration and nanofabrication for advanced device application; and nanoscale focused electron beam stimulated processing
Claudia Rawn
Professor
Profile
Research Areas
Neutron and X-ray powder diffraction; small-molecule crystallography; ceramic synthesis; and structure/property relations.
Haixuan Xu
Associate Professor
Profile
Research Areas
Computational Materials Science; density Functional Theory and Atomistic Simulations; defect interaction and radiation effects; deformation mechanism and electronic/magnetic effects on mechanical properties of structural alloys; electromagnetic coupling and flexoelectric effects; materials for neuromorphic computing; mesoscale computational methods.
Yishu Wang
Assistant Professor
Profile
Research Areas
Emergent phenomena of correlated electrons; quantum magnetism in materials and devices; and multimodal probes (optics, x-ray, neutron, AC) at low-temperature and high-pressure
William Weber
Professor
Profile
Research Areas
Theory and modeling of radiation-solid interactions; evolution of radiation effects in materials; ion-beam and electron-beam modification of materials; defects and defect/property relationships in ceramics; long-term performance of nuclear materials; and materials physics of radiation detectors.
Mariya Zhuravleva
Associate Professor
Profile
Research Areas
Discovery, synthesis and characterization of scintillators (single crystals and ceramics) for homeland security and medical imaging applications; and crystal growth from the melt using the Bridgman and micro-pulling-down methods: ternary halides, high-entropy oxides and aluminates