Zobrazeno 1 - 10
of 1 359
pro vyhledávání: '"Ozolins, V"'
Publikováno v:
Phys. Rev. B 83, 064105 (2011)
Phase diagrams of isoelectronic Eu$_{1-x}$Gd$_x$O and Eu$_{1-x}$Gd$_{x}$S quasi-binary alloy systems are constructed using first-principles calculations combined with the standard cluster expansion approach and Monte-Carlo simulations. The oxide syst
Externí odkaz:
http://arxiv.org/abs/1012.4026
Using a first-principles cluster expansion, we shed light on the solid-state phase diagram and structure of the recently discovered high-performance thermoelectrics, Pb-Ag-Sb-Te alloys. The observed nanoscale inhomogeneities are shown to be coherent
Externí odkaz:
http://arxiv.org/abs/0803.1165
Publikováno v:
Phys. Rev. B 76, 134102 (2007)
We propose a set of thermodynamic guidelines aimed at facilitating more robust screening of hydrogen storage reactions. The utility of the guidelines is illustrated by reassessing the validity of reactions recently proposed in the literature, and thr
Externí odkaz:
http://arxiv.org/abs/0709.3326
Publikováno v:
Phys. Rev. B 75, 014101 (2007)
Using density functional theory we examine the crystal structure and the finite-temperature thermodynamics of formation and dehydrogenation for the new quaternary hydride Li4BN3H10. Two recent studies based on X-ray and neutron diffraction have repor
Externí odkaz:
http://arxiv.org/abs/cond-mat/0607687
Epitaxial strain energies of epitaxial films and bulk superlattices are studied via first-principles total energy calculations using the local-density approximation. Anharmonic effects due to large lattice mismatch, beyond the reach of the harmonic e
Externí odkaz:
http://arxiv.org/abs/cond-mat/9711183
The classic metallurgical systems -- noble metal alloys -- that have formed the benchmark for various alloy theories, are revisited. First-principles fully relaxed general potential LAPW total energies of a few ordered structures are used as input to
Externí odkaz:
http://arxiv.org/abs/cond-mat/9710225
The theory of epitaxial strain energy is extended beyond the harmonic approximation to account for large film/substrate lattice mismatch. We find that for fcc noble metals (i) directions <001> and <111> soften under tensile biaxial strain (unlike zin
Externí odkaz:
http://arxiv.org/abs/cond-mat/9710210
Publikováno v:
In Journal of Alloys and Compounds 28 July 2004 375(1-2):1-10
Publikováno v:
In Acta Materialia 24 May 2002 50(9):2187-2197
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