DOI: 10.5281/zenodo.15266690
title: A hybrid methodology based on first-principles calculations and Calphad to predict the Ni-Co phase diagram incorporating configurational, vibrational and magnetic contributions

description: 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.