Quantum Prediction of
My group’s research deals with the study and design of
advanced materials using first-principles computational modeling and
simulation. We use quantum mechanics and statistical mechanics to study
electronic structure, interatomic bonding and microscopic kinetic processes
in modern high-performance materials. Our group focuses on two key areas: (i)
materials for generating, storing and converting energy, such as on-board
hydrogen storage, thermoelectrics, electrochemical supercapacitors, and
advanced nuclear fuels, (ii) theory of bulk and surface alloys, including
nanoscale self-assembly and pattern formation. Our research is funded by
NSF, DOE, and SRC-MARCO.
Ozolins, “First-Principles Calculations of Free Energies of Unstable
Phases: The Case of fcc W,” Physical Review Letters 102, 065702
Ozolins, E. H. Majzoub, and C. Wolverton, “First-Principles Prediction of
Thermodynamically Reversible Hydrogen Storage Reactions in the Li-Mg-Ca-B-H
system,” Journal of the American Chemical Society 131 (1),
S. V. Barabash, V. Ozolins,
and C. Wolverton, “First-principles theory of competing order types,
phase separation, and phonon scattering in thermoelectric AgPbmSbTem+2
alloys,” Physical Review Letters 101, 155704 (2008).
Yang, M. Asta, T. Muppidi, and V. Ozolins, “Strong Effect of Substrate
Symmetry and Pre-Patterning on Self-Assembly of Compositional Patterns,”
Surface Science 602, L123–L126 (2008).
Gunaydin, S. V. Barabash, K. N. Houk, and V. Ozolins, “First-principles
theory of hydrogen diffusion in aluminum,” Physical Review Letters
101, 075901 (2008).
Ozolins, E. H. Majzoub, and C. Wolverton “First-principles prediction of
a ground state crystal structure of magnesium borohydride,” Physical
Review Letters 100, 135501 (2008).
Gunaydin, K. N. Houk, and V. Ozolins, “Vacancy mediated dehydrogenation
of sodium alanate,” Proceedings of the National Academy of Sciences USA
(PNAS) 105, 3673-3677 (2008).
Wolverton, D. J. Siegel, A. R. Akbarzadeh, and V. Ozolins, “Discovery of
novel hydrogen storage materials: an atomic scale computational approach,”
Journal of Physics: Condensed Matter 20, Art. No. 064228 (2008).
Akbarzadeh, V. Ozoliņš,
and C. Wolverton, “First-principles determination of multicomponent
hydride phase diagrams: Application to the Li-Mg-N-H system,” Advanced
Materials 19, 3233-3239 (2007).
J. Ardell and V. Ozolins, “Trans-interface diffusion-controlled
coarsening,” Nature Materials 4, 309-316 (2005).
Marquis, D. N. Seidman, M. Asta, C. M. Woodward, and V. Ozolins, “Mg
segregation at Al/Al3Sc heterophase interface on an atomic scale:
Experiment and computations,” Physical Review Letters 91,
Art. No. 036101 (2003).
E. Thayer, N. C. Bartelt, V. Ozolins, A. K. Schmid, S. Chiang, and R. Q.
Hwang, “Linking surface stress to surface structure: Measurement of
atomic strain in a surface alloy using STM.” Physical Review Letters
Art. No. 036101 (2002).
Krack, V. Ozolins, M. Asta, and I. Daruka, “’Devil’s Staircases’ in
bulk-immiscible ultrathin alloy films.” Physical Review Letters 88,
Art. No. 186101 (2002).
Ozolins, M. Asta, J. J. Hoyt, “Elastic relaxations in ultrathin epitaxial
alloy films.” Physical Review Letters 88, Art. No. 096101 (2002).
Wolverton and V. Ozolins, “Entropically favored ordering: The metallurgy
of Al2Cu revisited.” Physical Review Letters 86, 5518
Ozolins and M. Asta, “Large vibrational effects upon calculated phase
boundaries in Al-Sc.” Physical Review Letters 86, 448 (2001).
Thayer, V. Ozolins, A. K. Schmid, N. C. Bartelt, M. Asta, J. J. Hoyt, S.
Chiang, and R. Q. Hwang, “The role of stress in thin-film alloy
thermodynamics: Competition between alloying and dislocation formation.”
Physical Review Letters 86, 660 (2001).
Sadigh, M. Asta, V. Ozolins, A. K. Schmid, N. C. Bartelt, A. A. Quong, and
R. Q. Hwang, “Short-range order and phase stability of surface alloys:
PdAu on Ru(0001).” Physical Review Letters 83, 1379 (1999).
Ozolins and A. Zunger, “Theory of systematic absence of NaCl-type (b-Sn-type)
high pressure phases in covalent (ionic) semiconductors.”
Physical Review Letters 82, 767 (1999).
Featured in the “News and Views” section of NATURE 398,
Ozolins, C. Wolverton, and A. Zunger, “First-principles theory of
vibrational effects on the phase stability of Cu-Au compounds and alloys.”
Physical Review B Rapid Communications 58, R5897 (1998).
Research interest keywords:
Self-assembly, directed self-assembly, pattern formation,
metal and semiconductor heteroepitaxy, nanostructured materials,
first-principles calculations, phase diagrams and phase stability, ordering
in alloys, dynamical properties of solids, metal hydrides, complex hydrides,
hydrogen storage, thermoelectrics.