A hybrid methodology based on first-principles calculations and Calphad to predict the Ni-Co phase diagram incorporating configurational, vibrational and magnetic contributions

Documentation for the Dataset used in the publication entitled "A hybrid methodology based on first-principles calculations and Calphad to predict the Ni-Co phase diagram incorporating configurational, vibrational and magnetic contributions" ** These datasets comprise all configuration used in the Ni-Co system and the formation energy of each configuration at different temperatures, where fcc Ni and hcp Co were used as reference state. **** More details about the methodology can be found in the paper "A hybrid methodology based on first-principles calculations and Calphad to predict the Ni-Co phase diagram incorporating configurational, vibrational and magnetic contributions, 2025" ** 1. fcc-Ni-Co.zip- Description: fcc-Ni-Co.zip is a compressed folder. It contains the Ni1-xCox configurations with fcc lattice used to fit the cluster expansion (CE). Each folder contains a POSCAR file that corresponds to one configuration. The POSCAR files can be opened with Notepad and visualized with VESTA software. 2. hcp-Ni-Co.zip- Description: hcp-Ni-Co.zip is a compressed folder. It contains the Ni1-xCox configurations with hcp lattice used to fit the CE. Each folder contains a POSCAR file that corresponds to one configuration. The POSCAR can be opened with Notepad and visualized with VESTA software. 3. Mixing enthalpies of fcc-Ni-Co.xlsx- Description: Mixing enthalpies of fcc lattice in Ni-Co system at different temperatures, which includes the effects of configurational, vibrational and magnetic contributions. Fcc Ni and fcc Co were used as reference states.- Variable description by columns: 1-(file name) - type: numerical (integer) Description: The file name in fcc-Ni-Co.zip corresponding to each configuration 2- (at. fraction of Co (%)) - type: numerical (float) Description: The atomic fraction of Co in each configuration 3- (DFT (eV/atom)) - type: numerical (float) Description: Mixing enthalpies of each configuration calculated by DFT at 0 K, including the configurational contribution. 4- (CE (eV/atom)) - type: numerical (float) Description: Mixing enthalpies of each configuration fitted by CE at 0 K, including the configurational contribution. 6- (at. fraction of Co (%)) - type: numerical (float) Description: The atomic fraction of Co in each configuration 7- (DFT+vib (eV/atom)) - type: numerical (float) Description: Mixing enthalpies of each configuration calculated by DFT including the vibrational entropic contribution at 500 K. 8- (CE (eV/atom)) - type: numerical (float) Description: Mixing enthalpies of each configuration fitted by CE at 500 K. 10- (at. fraction of Co (%)) - type: numerical (float) Description: The atomic fraction of Co in each configuration 11- (DFT+vib (eV/atom)) - type: numerical (float) Description: Mixing enthalpies of each configuration calculated by DFT including the vibrational entropic contribution at 1500 K. 12- (CE (eV/atom)) - type: numerical (float) Description: Mixing enthalpies of each configuration fitted by CE at 1500 K. 14- (at. fraction of Co (%)) - type: numerical (float) Description: The atomic fraction of Co in each configuration 15- (DFT+vib+mag (eV/atom)) - type: numerical (float) Description: Mixing enthalpies of each configuration calculated by DFT including the vibrational and magnetic entropic contributions at 500 K. 16- (CE (eV/atom)) - type: numerical (float) Description: Mixing enthalpies of each configuration fitted by CE at 500 K. 18- (at. fraction of Co (%)) - type: numerical (float) Description: The atomic fraction of Co in each configuration 19- (DFT+vib+mag (eV/atom)) - type: numerical (float) Description: Mixing enthalpies of each configuration calculated by DFT including the vibrational and magnetic entropic contributions at 1500 K. 20- (CE (eV/atom)) - type: numerical (float) Description: Mixing enthalpies of each configuration fitted by CE at 1500 K. 4. Mixing enthalpies of hcp-Ni-Co.xlsx- Description: Mixing enthalpies of hcp lattice in Ni-Co system at different temperatures, which includes the effect of configurational, vibrational and magnetic contributions. Hcp Ni and hcp Co were used as reference states.- Variable descriptions by columns are the same as those of Mixing enthalpies of fcc-Ni-Co.xlsx. 5. Formation enthalpies of Ni-Co for fcc and hcp lattices.xlsx- Description: Formation enthalpies of fcc and hcp lattices in Ni-Co system at different temperatures, which includes the effect of configurational, vibrational and magnetic contributions. Fcc Ni and hcp Co were used as reference states.- Variable description by columns: 1-(file name) - type: numerical (integer) Description: The file name in fcc-Ni-Co.zip corresponding to each configuration 2- (at. fraction of Co (%)) - type: numerical (float) Description: The atomic fraction of Co in each configuration in the fcc lattice 3- (fcc-DFT (eV/atom)) - type: numerical (float) Description: Formation enthalpies of each configuration in the fcc lattice calculated by DFT at 0 K. 4- (file name) - type: numerical (integer) Description: The file name in hcp-Ni-Co.zip corresponding to each configuration. 5- (at. fraction of Co (%)) - type: numerical (float) Description: The atomic fraction of Co in each configuration in the hcp lattice 6- (hcp-DFT (eV/atom)) - type: numerical (float) Description: Formation enthalpies of each configuration in the hcp lattice calculated by DFT at 0 K. 7- (at. fraction of Co (%)) - type: numerical (float) Description: The atomic fraction of Co in each configuration in fcc lattice 8- (fcc-DFT+vib (eV/atom)) - type: numerical (float) Description: Formation enthalpies of each configuration in fcc lattice calculated by DFT and vibrational entropic contribution at 500 K. 9- (at. fraction of Co (%)) - type: numerical (float) Description: The atomic fraction of Co in each configuration in hcp lattice 10- (hcp-DFT+vib (eV/atom)) - type: numerical (float) Description: Formation enthalpies of each configuration in the hcp lattice calculated by DFT, including the vibrational entropic contribution at 500 K. 11- (at. fraction of Co (%)) - type: numerical (float) Description: The atomic fraction of Co in each configuration in fcc lattice 12- (fcc-DFT+vib+mag (eV/atom)) - type: numerical (float) Description: Formation enthalpies of each configuration in fcc lattice calculated by DFT, including vibrational and magnetic entropic contributions at 1500 K. 13- (at. fraction of Co (%)) - type: numerical (float) Description: The atomic fraction of Co in each configuration in hcp lattice 14- (hcp-DFT+vib+mag (eV/atom)) - type: numerical (float) Description: Formation enthalpies of each configuration in hcp lattice calculated by DFT, including the vibrational and magnetic entropic contributions at 1500 K. 6.1-NiCo-conf-semi-GC.tdbDescription: TDB of Ni-Co system considering configurational contribution based on semi-GC MC simulation results 6.2-NiCo-conf-GC.tdbDescription: TDB of Ni-Co system considering configurational contribution based on GC MC simulation results 6.3-NiCo-vib-semi-GC.tdbDescription: TDB of Ni-Co system considering configurational and vibrational contributions based on semi-GC MC simulation results 6.4-NiCo-vib-GC.tdbDescription: TDB of Ni-Co system considering configurational and vibrational contributions based on GC MC simulation results 6.5-NiCo-mag-GC.tdbDescription: TDB of Ni-Co system considering configurational, vibrational and magnetic contributions based on GC MC simulation results 7. Effective cluster interaction (ECI) coefficients.docx- Description: Tables of ECI coefficients in fcc and hcp Ni-Co considering configurational, vibrational and magnetic contributions - Table description: Table 1 ECI coefficients of fcc Ni-Co only considering configurational occupation at 0 K. Table 2 ECI coefficients of hcp Ni-Co only considering configurational occupation at 0 K. Table 3 ECI coefficients of fcc Ni-Co considering configurational and vibrational entropic contributions at different temperatures. Table 4 ECI coefficients of hcp Ni-Co considering configurational and vibrational entropic contributions at different temperatures. Table 5 ECI coefficients of fcc Ni-Co considering configurational, vibrational and magnetic entropic contributions at different temperatures. Table 6 ECI coefficients of hcp Ni-Co considering configurational, vibrational and magnetic entropic contributions at different temperatures.