| Full text | |
| Author(s): |
dos Santos, Vinicius O.
[1]
;
Petrilli, Helena M.
[2]
;
Schoen, Claudio G.
[1]
;
Eleno, Luiz T. F.
[3]
Total Authors: 4
|
| Affiliation: | [1] Univ Sao Paulo, Escola Politecn, Met & Mat Engn Dept, BR-05508030 Sao Paulo, SP - Brazil
[2] Univ Sao Paulo, Inst Fis, Met & Mat Engn Dept, BR-05315970 Sao Paulo, SP - Brazil
[3] Univ Sao Paulo, Escola Engn Lorena, Dept Mat Engn, Lorena, SP - Brazil
Total Affiliations: 3
|
| Document type: | Journal article |
| Source: | CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY; v. 51, p. 57-66, DEC 2015. |
| Web of Science Citations: | 3 |
| Abstract | |
Recent binary thermodynamic descriptions are used as a starting point for the modelling of the ternary Nb-Ni-Si phase diagram. First-principles electronic structure calculations, within the framework of the Density Functional Theory (DFT), are performed for the determination of formation energies of known ternary compounds. The results are introduced into a CALPHAD-type thermodynamic model using the Compound Energy Formalism (CEF). The model parameters are then optimised in order to match the experimental 1073 K isothermal section of the ternary phase diagram. (C) 2015 Elsevier Ltd. All rights reserved. (AU) | |
| FAPESP's process: | 09/14532-9 - Thermodynamic modelling of the quaternary systems Fe-Cr-Mo-C and Ni-Nb-Si-C |
| Grantee: | Luiz Tadeu Fernandes Eleno |
| Support Opportunities: | Scholarships in Brazil - Doctorate |
| FAPESP's process: | 12/04023-2 - Phase diagram of the ternary Pb-Bi-Po(lead-bismuth-polonium) system using ab-initio calculations |
| Grantee: | Luiz Tadeu Fernandes Eleno |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |