First-principles calculations of free energies of unstable phases: the case of fcc W von Ozolins, V

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First-Principles Determination of Multicomponent Hydride Phase Diagrams: Application to the Li-Mg-N-H System von R. Akbarzadeh, A., Ozoliņš, V., Wolverton, C.

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First-Principles Prediction of Thermodynamically Reversible Hydrogen Storage Reactions in the Li-Mg-Ca-B-H System von Ozolins, V, Majzoub, E. H, Wolverton, C

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Thermodynamic guidelines for the prediction of hydrogen storage reactions and their application to destabilized hydride mixtures von Siegel, Donald J., Wolverton, C., Ozoliņš, V.

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First-principles prediction of a ground state crystal structure of magnesium borohydride von Ozolins, V, Majzoub, E H, Wolverton, C

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First-Principles Calculated Phase Diagram for Nanoclusters in the Na−Al−H System: A Single-Step Decomposition Pathway for NaAlH4 von Majzoub, E.H, Zhou, Fei, Ozoliņš, V

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Prototype electrostatic ground state approach to predicting crystal structures of ionic compounds: Application to hydrogen storage materials von Majzoub, E. H., Ozoliņš, V.

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Discovery of novel hydrogen storage materials: an atomic scale computational approach von Wolverton, C, Siegel, Donald J, Akbarzadeh, A R, Ozoliņš, V

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Large vibrational effects upon calculated phase boundaries in Al-Sc von Ozoliņs, V, Asta, M

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Predicting metastable phase boundaries in Al–Cu alloys from first-principles calculations of free energies: The role of atomic vibrations von Ravi, C, Wolverton, C, Ozoliņš, V

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First-principles theory of hydrogen diffusion in aluminum von Gunaydin, Hakan, Barabash, Sergey V, Houk, K N, Ozoliņs, V

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Effects of vibrational entropy on the Al–Si phase diagram von Ozoliņš, V, Sadigh, B, Asta, M

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Electronic structure and Rietveld refinement parameters of Ti-doped sodium alanates von Ozolins, V., Majzoub, E.H., Udovic, T.J.

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LiSc(BH4)4 as a Hydrogen Storage Material: Multinuclear High-Resolution Solid-State NMR and First-Principles Density Functional Theory Studies von Kim, Chul, Hwang, Son-Jong, Bowman, Robert C, Reiter, Joseph W, Zan, Jason A, Kulleck, James G, Kabbour, Houria, Majzoub, E. H, Ozolins, V

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Mg segregation at Al/Al3Sc heterophase interfaces on an atomic scale: experiments and computations von Marquis, E A, Seidman, D N, Asta, M, Woodward, C, Ozoliņs, V

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Theory of Systematic Absence of NaCl-Type ( β -Sn–Type) High Pressure Phases in Covalent (Ionic) Semiconductors von Ozoliņš, V., Zunger, Alex

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Incorporating first-principles energetics in computational thermodynamics approaches von Wolverton, C, Yan, X.-Y, Vijayaraghavan, R, Ozoliņš, V

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A first-principles approach to modeling alloy phase equilibria von Asta, M, Ozolins, V, Woodward, C

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High Thermoelectric Power Factor in Intermetallic CoSi Arising from Energy Filtering of Electrons by Phonon Scattering von Xia, Y, Park, J, Zhou, F, Ozolins, V

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Effects of anharmonic strain on the phase stability of epitaxial films and superlattices: Applications to noble metals von Ozoliņš, V., Wolverton, C., Zunger, Alex

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