Publication details

The system Ta–V–Si: Thermodynamic modeling

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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

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.
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