Publication details
The system Ta–V–Si: Thermodynamic modeling
| Authors | |
|---|---|
| Year of publication | 2013 |
| Type | Article in Periodical |
| Magazine / Source | Journal of Solid State Chemistry |
| MU Faculty or unit | |
| 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. |
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