
Materials Theory
Research in our group deals with
the study and design of advanced materials using computational modeling
and simulation. Within a parameter-free first-principles approach, we
employ quantum mechanics and statistical mechanics to study electronic
structures, interatomic bonding and microscopic kinetic processes in
modern high-performance materials. Current research directions include (i)
theory of bulk and surface alloys, (ii) studies of nanoscale self-assembly
and ordered pattern formation on metal and semiconductor surfaces, (iii)
structure and growth kinetics of epitaxial nanostructures, (iv)
solid-state hydrides for reversible hydrogen storage, and (iv) development
of new computational algorithms for predicting crystal structures and
physical properties of complex materials. Our research is funded by NSF,
DOE, and SRC-MARCO.
Recent publications
1.
D. J. Siegel, C. Wolverton, and V. Ozolins, “Reaction energetics and crystal structure of Li4BN3H10
from first-principles,” Phys. Rev. B 75,
Art. No. 014101 (2006).
2.
B. Magyari-Köpe,
V. Ozolins, and C. Wolverton, “Theoretical prediction of a novel ground state structure for Li2NH,”
Physical Review B Rapid Communications 73,
Art. No. 220101 (2006).
3.
C. Wolverton and V.
Ozolins, “First-principles
aluminum database: Energetics of binary Al alloys and compounds,”
Physical Review B 73, Art. No.
144104 (2006).
4.
C. Ravi, C.
Wolverton, and V. Ozolins, “Predicting metastable phase boundaries in Al-Cu alloys from
first-principles calculations of free energies: The role of atomic
vibrations,” Europhysics Letters 73,
719-725 (2006).
5.
D. de Fontaine, V.
Ozolins, Z. Islam, and S. C. Moss, “Origin of modulated structures
in YBa2Cu3O6.63: A first-principles
approach,” Physical
Review B 71, Art. No. 212504
(2005).
6.
A. J. Ardell and V.
Ozolins, “Trans-interface
diffusion-controlled coarsening,” Nature Materials 4, 309-316 (2005).
7.
V. Ozolins, B.
Sadigh, and M. Asta, “Effects of
vibrational entropy on the Al-Si phase diagram,” Journal of Physics:
Condensed Matter 17, 2197-2210
(2005).
8.
E.H.
Majzoub, K.F. McCarty, and V. Ozolins,
“Lattice dynamics of NaAlH4 from high-temperature
single-crystal Raman scattering and ab initio calculations: Evidence of
highly stable AlH-4
anions,”
Physical Review B 71, Art. No. 024118 (2005).
9.
V.
Ozolins, E. H. Majzoub, and T. Udovic, “Electronic
structure and Rietveld refinement parameters of Ti-doped sodium alanates,”
Journal of Alloys and Compounds 375,
1 (2004).
10.
C. Wolverton, V.
Ozolins, and M. Asta, “Hydrogen in
Aluminum: First-Principles Calculations of Structure and
Thermodynamics,” Physical Review B 69,
Art. No. 144109 (2004).
11.
E. A.
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).
12.
G. 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 89,
Art. No. 036101 (2002).
13.
C. Wolverton, X.-Y.
Yan, R. Vijayaraghavan, and V. Ozolins, “Incorporating
first-principles energetics in computational thermodynamics approaches.”
Acta Materialia 50, 2187
(2002).
14.
B. 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).
15.
V. Ozolins, M. Asta,
J. J. Hoyt, “Elastic relaxations
in ultrathin epitaxial alloy films.” Physical Review Letters
88, Art. No. 096101 (2002).
16.
C. Wolverton and V.
Ozolins, “Entropically favored
ordering: The metallurgy of Al2Cu revisited.” Physical
Review Letters 86, 5518 (2001).
17.
M.
Asta, V. Ozolins, J. J. Hoyt, and M. van Schilfgaarde, “Ab
initio molecular-dynamics study of highly nonideal structural and
thermodynamic properties of liquid Ni-Al alloys.”
Physical Review B Rapid Communications 64,
Art. No. 020201 (2001).
18.
V. Ozolins and M.
Asta, “Large vibrational effects
upon calculated phase boundaries in Al-Sc.” Physical Review Letters 86, 448 (2001).
19.
G. 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).
20.
B. 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).
21.
K. Kim, V. Ozolins,
and A. Zunger, “Instability of the
high-pressure CsCl structure in most III-V semiconductors.” Physical
Review B Rapid Communications 60,
R8449 (1999).
22.
V. 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).
This article was featured in the “News
and Views” section of NATURE
398, 372 (1999).
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.