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Localized Wannier functions provide an efficient and intuitive means by which to compute dielectric properties from first principles. They are most commonly constructed in a post-processing step, following total-energy minimization. Nonorthogonal generaliz ...
We study the thermodynamics of cubic Ti1-xAlxN using a unified cluster expansion approach for the alloy problem. The purely configurational part of the alloy Hamiltonian is expanded in terms of concentration- and volume-dependent effective cluster interact ...
A simple stoichiometric model is proposed linking the biomass yield to the enthalpy and Gibbs energy changes in chemo-heterotrophic, mixotrophic, and photo-autotrophic microbial growth. A comparison with calorimetric experiments on the algae Chlorella vulg ...
Phase equilibria in the Au-Ge-Ni ternary system were studied by means of scanning electron microscopy, electron probe microanalysis, X-ray diffraction, and differential scanning calorimetry. The phase relations in the solid state at 600 A degrees C as well ...
A simple stoichiometric model is proposed linking the biomass yield to the enthalpy and Gibbs energy changes in chemo-heterotrophic, mixotrophic, and photo-autotrophic microbial growth. A comparison with calorimetric experiments on the algae Chlorella vulg ...
We have performed density-functional theory (DFT) calculations of phase stability, formation energies of radiation defects in tungsten-based binaries W-Ta and W-V. These alloys are candidate for DEMO divertor applications because of their high melting poin ...
Recent progress in simulation methodologies and in computer power allow first-principles simulations of condensed systems with Born–Oppenheimer electronic energies obtained by quantum Monte Carlo methods. Computing free energies and therefore getting a qua ...
We study the phase diagram of an effective ion model of fully ionized hydrogen at ultra-high pressure. We assume that the protons interact with a screened Coulomb potential derived from a static linear response theory. This model accurately reproduces the ...
A series of fatigue experiments was performed in order to investigate the effect of the R-ratio on the fatigue/fracture behavior of adhesively-bonded pultruded GFRP double cantilever beam joints. Constant amplitude fatigue experiments were carried out unde ...
