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 YBa₂Cu₃O_6.63: 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).

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