About

Dallas R. Trinkle is the Ivan Racheff Professor and Associate Head of the Department of Materials Science and Engineering at the University of Illinois. He holds the position of Willett Faculty Scholar and is based in the Materials Science and Engineering Building. His professional contact details include an office phone number, fax, and email address. The page references his bio-sketch, MatSE faculty profile, curriculum vitae, and Google Scholar profile, indicating a well-established academic and research career. The group he leads includes several PhD students and research scientists, highlighting his active role in mentoring and leading research in materials science and engineering. The group collaborates with experts from various institutions and disciplines, including General Motors Technical Center, Cornell University, University of California, Los Angeles, and the Air Force Research Laboratory, among others. Former group members include postdoctoral researchers and PhD graduates who have completed dissertations on topics related to defect energies, titanium defects, strength and ductility of magnesium alloys, oxygen diffusion in metals, and vacancy-mediated diffusion, reflecting a research focus on computational materials science and defect physics. The group’s work spans multiple aspects of materials science, including first-principles studies, empirical potential optimization, and ab initio modeling, demonstrating a comprehensive approach to understanding and engineering materials at the atomic scale.

Research topics

• Physics
• Composite material
• Machine Learning
• Condensed matter physics
• Computer Science
• Artificial Intelligence
• Materials science
• Molecular physics
• Crystallography
• Geometry
• Metallurgy
• Computational chemistry
• Atomic physics
• Optics
• Statistical physics
• Chemistry
• Thermodynamics
• Algorithm

Selected publications

• Spin-polarized Energy Density Method from Spin-Density Functional Theory

  ArXiv.org · 2026-04-23

  articleOpen accessSenior author

  The energy density method is generalized to include spin polarization with the full formalism derived based on spin-density functional theory, which aims at decomposing the total energy into well-defined atomic energies. The method involves two steps: (1) decomposing the total energy into spin-polarized energy density functions in real space, and (2) integrating these energy densities over chosen gauge-invariant volumes for uniquely defined atomic energies, whose summation over all the atoms restores the DFT total energy up to a constant difference. This method is numerically implemented into the Vienna ab initio simulation package for the projector augmented-wave method, and is showcased with two applications. In the first application, we model the paramagnetic face-centered cubic Fe using spin special quasirandom structures; the spin energies are fit to spin cluster expansions and a deep neural network. In the second application, we calculate the atomic energy distributions of dilute magnetic semiconductor Ni-doped GaN with different dopant distances and spin configurations. This method extracts additional useful information for the study of magnetic systems with density functional theory.

  PublisherOA PDF

• Effect of magneto-mechanical synergism in the process-structure correlation in Fe–C alloys: A phase-field modeling approach

  Acta Materialia · 2026-03-14

  article
  PublisherDOI

• Spin-polarized Energy Density Method from Spin-Density Functional Theory

  arXiv (Cornell University) · 2026-04-23

  preprintOpen accessSenior author

  The energy density method is generalized to include spin polarization with the full formalism derived based on spin-density functional theory, which aims at decomposing the total energy into well-defined atomic energies. The method involves two steps: (1) decomposing the total energy into spin-polarized energy density functions in real space, and (2) integrating these energy densities over chosen gauge-invariant volumes for uniquely defined atomic energies, whose summation over all the atoms restores the DFT total energy up to a constant difference. This method is numerically implemented into the Vienna ab initio simulation package for the projector augmented-wave method, and is showcased with two applications. In the first application, we model the paramagnetic face-centered cubic Fe using spin special quasirandom structures; the spin energies are fit to spin cluster expansions and a deep neural network. In the second application, we calculate the atomic energy distributions of dilute magnetic semiconductor Ni-doped GaN with different dopant distances and spin configurations. This method extracts additional useful information for the study of magnetic systems with density functional theory.

  PublisherDOI

• Configurations and Atomic Energies of Dilute Magnetic Semiconductor GaN with Ni

  Globus Services · 2026-04-14

  datasetOpen accessSenior author
  PublisherDOI

• Thermodynamics and kinetics of lithium at the silver-lithium battery interface

  Open MIND · 2026-02-11

  preprintSenior author

  Silver interlayers have been shown to enable smooth lithium deposition and cycling in anode-free solid-state batteries. Here, we report the atomic structure of the Ag and Li interface, showing that Li preferentially plates as FCC on both the (111) and (100) Ag surfaces. This forms an energetically favorable coherent interface with Ag, while the BCC phase forms a semi-coherent interface due to large lattice mismatch. We also calculate vacancy formation energies and migration energies for Li diffusion through the interface. We show that vacancy formation energies increase at the interface, leading to an energetic driving force for vacancies to diffuse away from the interface. Additionally, the migration barriers for vacancies from the Ag to the Li are small (29 meV), and therefore promote rapid alloying between Ag and Li. Rapid Li diffusion kinetics directly at the interface leads to smooth deposition of Li, reducing the onset of dendrites. However, diffusion in the 2nd and 3rd Li layers is slower compared to bulk FCC or BCC Li, leading to kinetically hindered alloying when multiple layers of pure Li form. The diffusion kinetics for Ag nanoparticles may be improved by alloying with Mg to expand the Ag lattice constant while forming a solid solution with both Ag and Li.

  DOI

• Thermodynamics and kinetics of lithium at the silver-lithium battery interface

  ArXiv.org · 2026-02-11

  articleOpen accessSenior author

  Silver interlayers have been shown to enable smooth lithium deposition and cycling in anode-free solid-state batteries. Here, we report the atomic structure of the Ag and Li interface, showing that Li preferentially plates as FCC on both the (111) and (100) Ag surfaces. This forms an energetically favorable coherent interface with Ag, while the BCC phase forms a semi-coherent interface due to large lattice mismatch. We also calculate vacancy formation energies and migration energies for Li diffusion through the interface. We show that vacancy formation energies increase at the interface, leading to an energetic driving force for vacancies to diffuse away from the interface. Additionally, the migration barriers for vacancies from the Ag to the Li are small (29 meV), and therefore promote rapid alloying between Ag and Li. Rapid Li diffusion kinetics directly at the interface leads to smooth deposition of Li, reducing the onset of dendrites. However, diffusion in the 2nd and 3rd Li layers is slower compared to bulk FCC or BCC Li, leading to kinetically hindered alloying when multiple layers of pure Li form. The diffusion kinetics for Ag nanoparticles may be improved by alloying with Mg to expand the Ag lattice constant while forming a solid solution with both Ag and Li.

  PublisherOA PDF

• Data for Thermodynamics and Kinetics of Li at the Ag-Li Battery Interface

  Globus Services · 2026-02-11

  datasetOpen accessSenior author
  PublisherDOI

• Configurations and Atomic Energies of Paramagnetic FCC Fe

  Globus Services · 2026-04-14

  datasetOpen accessSenior author
  PublisherDOI

• Configurations and Atomic Energies of Paramagnetic FCC Fe

  Globus Services · 2026-04-08

  datasetOpen accessSenior author
  PublisherDOI

• Numerical calculation finds the revised elastic field of an edge dislocation to be incorrect

  Proceedings of the National Academy of Sciences · 2025-12-03 · 1 citations

  articleOpen access1st authorCorresponding
  PublisherOA PDFDOI

Recent grants

• NRT-HDR: Data and Informatics Graduate Intern-traineeship: Materials at the Atomic Scale (DIGI-MAT)

  NSF · $3.0M · 2019–2025

• CAREER: First-Principles Modeling of Titanium-Oxygen-Solute Intreaction: Materials Design for Improved Energy Efficiency

  NSF · $400k · 2009–2014

• Collaborative Research: C1: Learning the Universal Free Energy Function

  NSF · $492k · 2020–2024

• Collaborative Research: Machine Learning methods for multi-disciplinary multi-scales problems

  NSF · $331k · 2020–2023

• Collaborative Research: GOALI: Experimentally-Validated Computational Approach to Developing and Predicting Kinetics in Anisotropic Systems

  NSF · $200k · 2014–2018

Frequent coauthors

• Richard G. Hennig

  23 shared

• André Schleife

  National Center for Supercomputing Applications

  21 shared

• Cecília Leal

  Friedrich Schiller University Jena

  19 shared

• Louis G. Hector

  18 shared

• John W. Wilkins

  The Ohio State University

  18 shared

• Yanfen Li

  University of Massachusetts Lowell

  16 shared

• Evin Groundwater

  University of California, Irvine

  16 shared

• P. Scott Carney

  Instituto de Óptica "Daza de Valdés"

  16 shared

Labs

• Dallas R. Trinkle Research GroupPI

  Not provided

Awards & honors

• TMS Young Leader International Scholar (2008)
• NSF/CAREER Award (2009)
• Xerox Award for Faculty Research at Illinois (2011)
• AIME Robert Lansing Hardy Award (2014)
• TMS Brimacombe Medal (2019)