Wilsdorf Hall, Room 303D P.O. Box 400745
Google Scholar Computational Materials Group


Leonid Zhigilei is a professor of materials science and engineering at the University of Virginia. His research interests include multiscale modeling of materials behavior far from equilibrium, mechanisms of phase transformations, nanomaterials, and surface processes.


B.S. ​St. Petersburg State Technical University, Russia, 1987

Ph.D. St. Petersburg State University and Tomsk State University, Russia, 1991

Post-Doc ​Pennsylvania State University, 1995-2000

Research Interests

Microscale Heat Transfer
Surface and Interface Science and Engineering
Computation Materials Science
Laser-materials interactions
Nanomaterials and nanomanufacturing

Selected Publications

Atomistic modeling of pulsed laser ablation in liquid: spatially and time-resolved maps of transient nonequilibrium states and channels of nanoparticle formation, Appl. Phys. A 129, 288, 2023. C. CHEN AND L. V. ZHIGILEI
Atomistic modeling of tensile deformation and fracture of carbon fibers: Nanoscale stress redistribution, effect of local structural characteristics and nanovoids, Carbon 202, 528-546, 2023. M. HE, M. I. AREFEV, K. JOSHI, AND L. V. ZHIGILEI
Kinetics of laser-induced melting of thin gold film: How slow can it get? Sci. Adv. 8, eabo2621, 2022. M. I. AREFEV, M. V. SHUGAEV, AND L. V. ZHIGILEI
Computational study of laser fragmentation in liquid: Phase explosion, inverse Leidenfrost effect at the nanoscale, and evaporation in a nanobubble, Sci. China: Phys. Mech. Astron. 65, 274206, 2022 H. HUANG AND L. V. ZHIGILEI

Courses Taught

MSE 3050: Thermodynamics and Kinetics of Materials
MSE 4592/6270: Introduction to Atomistic Simulations
MSE 6020: Defects and Microstructure in Materials
MSE 2090: Introduction to the Science and Engineering of Materials


Humboldt Research Award 2021
Fojtik-Henglein Prize 2021
FWF Lise Meitner Fellowship, Austria 2016
The National Science Foundation CAREER Award 2004
The American Society for Mass Spectrometry Research Award 2002

Featured Grants & Projects

NSF-DFG: Nonequilibrium thermal processing of nanoparticles via laser melting and fragmentation in liquid National Science Foundation, Advanced Manufacturing Program The widespread and rapidly expanding use of nanoparticles in the manufacturing of advanced nanomaterials, catalysis, and biomedical applications is increasing the need for development of nanoparticle manufacturing techniques capable of meeting the sharp rise in the global demand. Laser processing of colloidal solutions of nanoparticles has emerged as a promising technique for changing the size, shape, structure, and phase composition of nanoparticles, thus tuning their properties to the needs of practical applications. To fully unleash the potential of this technique, however, the understanding of complex processes involved in the laser-induced modification of nanoparticles in liquid environment must be improved. This award supports fundamental research to reveal, through tightly integrated computer modeling and experiments, the fundamental mechanisms of the laser-induced modification of nanoparticles in liquid environment. The insights into the fundamental mechanisms will foster the advancement of manufacturing techniques for environment-friendly and energy-efficient generation of nanoparticles with sizes and structural characteristics that meet the high demand of future developments in catalysis and biomedicine.
Collaborative Research: Microscopic mechanisms and kinetics of laser-induced phase explosion National Science Foundation, Thermal Transport Processes Program The mode of vaporization that occurs through a massive homogeneous nucleation of vapor bubbles in a volume of the strongly superheated liquid, called “explosive boiling” or “phase explosion,” is a common phenomenon that plays a key role in numerous practical applications ranging from generation of nanoparticles and nanomaterials to surface cleaning and nano/microfabrication. Despite decades of extensive experimental and theoretical studies, a clear understanding of the conditions and microscopic mechanisms of the phase explosion is still lacking. The objective of the research program is to gain a solid understanding of the mechanisms and kinetics of the explosive phase decomposition in a metastable liquid superheated up to the limit of its thermodynamic stability by short pulse laser irradiation. A combination of large-scale atomistic simulations with state-of-the-art time-resolved probing of the transient dynamics of the phase explosion will be used to track all stages of the process, from the emergence of the density fluctuations, to the formation and coarsening of distinct liquid regions, and to disintegration of the continuous liquid foamy structure into individual liquid droplets.