The system Ta–V–Si: Thermodynamic modeling

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Authors	BROŽ Pavel KHAN Atta Ullah NIU Haiyang Y. CHEN Xing Qiu LI Dianzhong VŘEŠŤÁL Jan BURŠÍK Jiří ROGL Peter Franz
Year of publication	2013
Type	Article in Periodical
Magazine / Source	Journal of Solid State Chemistry
MU Faculty or unit	Central European Institute of Technology
Citation
Web	http://www.sciencedirect.com/science/article/pii/S0022459612007189
Doi	http://dx.doi.org/10.1016/j.jssc.2012.12.003
Field	Physical chemistry and theoretical chemistry
Keywords	Ternary alloy system; Phase diagram; DFT calculations; Thermodynamic modeling; Calphad
Description	Thermodynamic modeling of the Ta-V-Si system has been performed. Ground state phase stabilities are reported for all nine binary compounds and for the tau1 ternary intermetallic using an ab initio density functional approach. The calculated energies of formation were included in the thermodynamic modeling based on CALPHAD approach. Thermodynamic remodeling of the sub-systems Ta-V and V-Si and the resulting thermodynamic optimization yielded good agreement with the experimental results in the investigated temperature region 1200 - 1500C.
Related projects:	Termodynamika intermetalických fází z pohledu teoretických a experimentálních přístupů Vysoce pevné slitiny pro vysoké teploty CEITEC - Central European Institute of Technology