PAVLŮ, Jana, Jan VŘEŠŤÁL a Mojmír ŠOB. Re-modeling of Laves phases in the Cr-Nb and Cr-Ta systems using first-principles results. CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY. OXFORD: PERGAMON-ELSEVIER SCIENCE LTD, 2009, roč. 33, č. 1, s. 179-186. ISSN 0364-5916. |
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@article{768454, author = {Pavlů, Jana and Vřešťál, Jan and Šob, Mojmír}, article_location = {OXFORD}, article_number = {1}, keywords = {ab initio calculations; Laves phases; Chromium-Niobium system; Chromium-Tantalum system; Phase diagram}, language = {eng}, issn = {0364-5916}, journal = {CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY}, title = {Re-modeling of Laves phases in the Cr-Nb and Cr-Ta systems using first-principles results}, volume = {33}, year = {2009} }
TY - JOUR ID - 768454 AU - Pavlů, Jana - Vřešťál, Jan - Šob, Mojmír PY - 2009 TI - Re-modeling of Laves phases in the Cr-Nb and Cr-Ta systems using first-principles results JF - CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY VL - 33 IS - 1 SP - 179-186 EP - 179-186 PB - PERGAMON-ELSEVIER SCIENCE LTD SN - 03645916 KW - ab initio calculations KW - Laves phases KW - Chromium-Niobium system KW - Chromium-Tantalum system KW - Phase diagram N2 - Total energies of Laves phases Cr2X, CrX2, CrCr2 and XX2 (X=Nb,Ta) in all three structural forms C14, C15 and C36 have been calculated ab initio by pseudopotential VASP code with a complete relaxation of structural parameters. The calculated values were used in a two sublattice model for re modelling of Gibbs energies of Laves phases and subsequently for calculation of phase diagrams of Cr-Nb and Cr-Ta systems by CALPHAD method. ER -
PAVLŮ, Jana, Jan VŘEŠŤÁL a Mojmír ŠOB. Re-modeling of Laves phases in the Cr-Nb and Cr-Ta systems using first-principles results. \textit{CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY}. OXFORD: PERGAMON-ELSEVIER SCIENCE LTD, 2009, roč.~33, č.~1, s.~179-186. ISSN~0364-5916.
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