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.

Select Publications

1.      V. Ozolins, “First-Principles Calculations of Free Energies of Unstable Phases: The Case of fcc W,” Physical Review Letters 102, 065702 (2009). 

2.      V. 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), 230-237 (2009). 

3.      S. V. Barabash, V. Ozolins, and C. Wolverton, “First-principles theory of competing order types, phase separation, and phonon scattering in thermoelectric AgPb_mSbTe_m+2 alloys,” Physical Review Letters 101, 155704 (2008). 

4.      B. 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). 

5.      H. Gunaydin, S. V. Barabash, K. N. Houk, and V. Ozolins, “First-principles theory of hydrogen diffusion in aluminum,” Physical Review Letters 101, 075901 (2008). 

6.      V. 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). 

7.      H. 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). 

8.      C. 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). 

9.      A. 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). 

10.   A. J. Ardell and V. Ozolins, “Trans-interface diffusion-controlled coarsening,” Nature Materials 4, 309-316 (2005). 

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.   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). 

14.   V. Ozolins, M. Asta, J. J. Hoyt, “Elastic relaxations in ultrathin epitaxial alloy films.” Physical Review Letters 88, Art. No. 096101 (2002). 

15.   C. Wolverton and V. Ozolins, “Entropically favored ordering: The metallurgy of Al₂Cu revisited.” Physical Review Letters 86, 5518 (2001). 

16.   V. Ozolins and M. Asta, “Large vibrational effects upon calculated phase boundaries in Al-Sc.” Physical Review Letters 86, 448 (2001). 

17.   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). 

18.   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). 

19.   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). Featured in the “News and Views” section of NATURE 398, 372 (1999). 

20.   V. 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:

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