. "2011-03-01+01:00"^^ . . . "C\u00EDlem projektu je vytvo\u0159it metody pro v\u00FDpo\u010Dty f\u00E1zov\u00FDch diagram\u016F bin\u00E1rn\u00EDch nanoslitin. K tomu je nutn\u00E9 modifikovat modely zalo\u017Een\u00E9 na metod\u011B CALPHAD tak, aby dok\u00E1zaly popisovat situaci, kde k prom\u011Bnn\u00FDm teplota, tlak a slo\u017Een\u00ED p\u0159ib\u00FDv\u00E1 je\u0161t\u011B rozm\u011Br nano\u010D\u00E1stice jako dal\u0161\u00ED kl\u00ED\u010Dov\u00FD parametr. Modifikovan\u00E9 modely pro metodu CALPHAD budou kombinov\u00E1ny s ab initio v\u00FDpo\u010Dty stability nanoslitin, umo\u017E\u0148uj\u00EDc\u00EDmi charakterizovat vliv velikosti zrna na jejich celkovou energetiku. D\u00EDky ab initio v\u00FDpo\u010Dt\u016Fm bude mo\u017En\u00E9 zahrnout do v\u00FDpo\u010Dtu p\u0159\u00EDpadn\u011B i vliv segregace ne\u010Distot. V r\u00E1mci studia pomoc\u00ED ab initio v\u00FDpo\u010Dt\u016F chceme vyu\u017E\u00EDt jak dostupn\u00E9 modely nanoslitin o velk\u00E9m mno\u017Estv\u00ED atom\u016F (\u0159\u00E1dov\u011B tis\u00EDce), tak detailn\u011Bj\u0161\u00ED modely (cca 100 atom\u016F). V\u00FD\u0161e uveden\u00E9 postupy budou konkr\u00E9tn\u011B vyu\u017Eity pro vytvo\u0159en\u00ED bin\u00E1rn\u00EDch f\u00E1zov\u00FDch diagram\u016F soustav (nap\u0159 Ag-Pd) a dal\u0161\u00EDch, pro kter\u00E9 budou v r\u00E1mci cel\u00E9 akce z\u00EDsk\u00E1na experiment\u00E1ln\u00ED data. T\u00EDmto zp\u016Fsobem chceme p\u0159isp\u011Bt k vytvo\u0159en\u00ED evropsk\u00E9 datab\u00E1ze f\u00E1zov\u00FDch diagram\u016F nanoslitin."@cs . . "Teoretick\u00E9 a experiment\u00E1ln\u00ED studium f\u00E1zov\u00FDch diagram\u016F nanomateri\u00E1l\u016F"@cs . . . . "0"^^ . . "The aim of the project is to create the methodology for the calculation of phase diagrams of nanoalloys. We have to modify the models used in the CALPHAD method for this purpose in such a way, that they can describe the situation when the dimension of the nanoparticle is another variable together with temperature, pressure and composition. Modified models will be combined with the ab initio calculations of the nanoalloys stabilities. This will allow us to characterize the influence of the nanoparticle size on its overall energetics. Thanks to the ab initio calculations, the influence of the impurity segration may be also included into the consideration. We plan to use existing models of nanoalloys with large number(thousands) of atoms but also more detailed models with hundreds of atoms. Above mentioned approaches will be used to calculate concrete phase diagrams of binary nanoalloys (e.g. Ag-Pd) and also to create the European database of nanoalloy phase diagrams in the scope of COST Action MP0903."@en . "1"^^ . . "Phase diagram modelling; nanomaterials; CALPHAD method; ab initio calculations"@en . "1750"^^ . . "3945"^^ . . "4"^^ . . "2014-05-31+01:00"^^ . "4"^^ . "0"^^ . "The theoretical and experimental evaluation of phase diagrams of nanomaterials"@en .