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High-pressure stability of transition metals: recent developments from first-principles thermodynamics Vibrational properties in TCP phases from first-principles calculations First-principles-based calculations of temperature-dependent thermodynamic properties of intermetallic compounds Seminar(s): Ab initio based understanding of the segregation and diffusion mechanisms of hydrogen in steels Ab initio based understanding of the segregation and diffusion mechanisms of hydrogen in steels Seminar(s): p.m.
Thermodynamic modelling of intermetallic systems with structural ordering: Co-Ni-Ti as an example p.m.
CALPHAD modelling applied to the simulation of metallic materials in general and to cobalt-based superalloys in particular A systematic DFT-based analysis of binary phase diagrams in the Bragg-Williams approximation Seminar(s): First ab initio calculation of a σ-phase in a ternary system: Cr-Mo-Re News on Iron and Chromium: DFT and CALPHAD meet at 0K and heat up to finite temperatures DFT study on Cr-Re-X, X=Ni, Mo ternary sigma phase stability Calculating heat of formation using DFT: Some guidelines for the study of TCP phases Seminar(s): The free energy of iron: integrated ab initio derivation of vibrational, electronic, and magnetic contributions The accuracy of first principles methods in predicting thermodynamic properties of metals First principles predictions of stacking fault properties in Fe Mn alloys Ab initio thermodynamics: status, applications and challenges The accuracy of first principles methods in predicting thermodynamic properties of metals First principles simulation of thermodynamic properties of Fe and Fe-based alloys Towards a first-principles understanding of the iron phase diagram Stacking fault energies In austenitic Fe Mn alloys: an ab initio study Considerations on the magnetic contribution to the free energy of Fe and related alloys Using ab initio methods to predict thermodynamic properties of metals Materials design based on ab initio thermodynamics: Development of accurate and efficient multiscale strategies Ab initio determination of free energies at finite temperatures for high-throughput modeling a.m.
Formation and growth of shear bands in glasses: Existence of an underlying directed percolation transition Seminar(s): Deposition of Ni13 and Cu13 clusters on Ni(111) and Cu(111) surfaces The solubility of carbon in bcc iron under volumetric strain: comparison of DFT and empirical methods The solubility of carbon in bcc iron under volumetric strain: comparison of DFT and empirical methods Seminar(s): p.m.