CALPHAD TYPE MODELLING OF PHASE DIAGRAMS OF NANOMATERIALS

被引:0
|
作者
Kroupa, Ales [1 ]
Kana, Tomas [1 ]
Zemanova, Adela [1 ]
机构
[1] Acad Sci Czech Republ, Inst Phys Mat, Brno, Czech Republic
来源
NANOCON 2012, 4TH INTERNATIONAL CONFERENCE | 2012年
关键词
Phase diagrams; CALPHAD method; ab-initio calculations; surface tension; Ni-Sn system; SURFACE;
D O I
暂无
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
CALPHAD approach is a very useful technique for calculation of phase diagrams of bulk materials based on thermodynamic databases containing Gibbs energy pure elements, mixtures and compounds as a function of composition, temperature and pressure. In order to extend the use of CALPHAD approach to small metallic particles on sub-micron and nano scale, due to the surface effect, the Gibbs energy should be expressed with an additional parameter: the particle size. The ab-initio calculations are used to model theoretically the surface effects by means of surface energy and surface tension calculations. The Ni-Sn system was used as an example in the theoretical modelling of Ni-Sn phase diagram for nanosystems by means of combination of CALPHAD and ab-initio calculations.
引用
收藏
页码:60 / 65
页数:6
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