DOI: 10.5281/zenodo.12510261
title: First-principles prediction of the Co-Al phase diagram including configurational, vibrational and magnetic contributions

description: Documentation for the Dataset used in the publication entitled "First-principles prediction of the Co–Al phase diagram including configurational, vibrational and magnetic contributions" ** These datasets comprise all configurations used in Co-Al system and their formation enthalpies at different temperatures, where configurational, vibrational and magnetic contributions were considered. Hcp Co and fcc Al were used as reference states. **** More details about the methodology can be found in the paper "First-principles prediction of the Co-Al phase diagram including configurational, vibrational and magnetic contributions, Journal of Materials Research and Technology, 2024" **

1. bcc-Co-Al.zip- Description: bcc-Co-Al.zip is a compressed folder. It contains Al1-xCox configurations with bcc lattice used to fit the cluster expansion (CE). Each folder contains a POSCAR file that correspons to a configuration. The POSCAR can be opened with Notepad and visualized with VESTA software.

2. fcc-Co-Al.zip- Description: fcc-Co-Al.zip is a compressed folder. It contains Al1-xCox configurations with fcc lattice used to fit the CE. Each folder contains a POSCAR file that correspons to a configuration. The POSCAR can be opened with Notepad and visualized with VESTA software.

3. hcp-Co-Al.zip- Description: hcp-Co-Al.zip is a compressed folder. It contains Al1-xCox configurations with hcp lattice used to fit the CE. Each folder contains a POSCAR file that correspons to a configuration. The POSCAR can be opened with Notepad and visualized with VESTA software.

4.  Formation enthalpies of bcc-Co-Al.xlsx- Description: Formation enthalpies of bcc lattice in Co-Al system at different temperatures, which includes the effect of lattice vibration and magnetic excitation. Fcc Al and hcp Co were used as reference states.

- Variable description by columns:        1-(Folder name) - type: numerical (integer)        Description: Each folder name in the bcc-Co-Al.zip corresponds to a configuration.        2- (at. fraction of Co (%)) - type: numerical (float)        Description: The atomic fraction of Co in each configuration.        3- (H_f^(conf)(DFT) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 0 K calculated by density functional theory (DFT) following eq.(18) in the paper.        4- (H_f^(conf)(CE) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 0 K fitted by CE.         6- (at. fraction of Co (%)) - type: numerical (float)        Description: The atomic fraction of Co in each configuration.        7- (H_f^(conf+vib+mag)(Cal.) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 400 K calculated by DFT, the bond length vs. bond stiffness relationship and Monte Carlo simulation of the Heisenberg Hamiltonian following eq.(20) in the paper.        8- (H_f^(conf+vib+mag)(CE) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 400 K fitted by CE.         10- (at. fraction of Co (%)) - type: numerical (float)        Description: The atomic fraction of Co in each configuration.        11- (H_f^(conf+vib+mag)(Cal.) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 800 K calculated by DFT, the bond length vs. bond stiffness relationship and Monte Carlo simulation of the Heisenberg Hamiltonian following eq.(20) in the paper.        12- (H_f^(conf+vib+mag)(CE) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 800 K fitted by CE.         14- (at. fraction of Co (%)) - type: numerical (float)        Description: The atomic fraction of Co in each configuration.        15- (H_f^(conf+vib+mag)(Cal.) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 1200 K calculated by DFT, the bond length vs.bond stiffness relationship and Monte Carlo simulation of the Heisenberg Hamiltonian following eq.(20) in the paper.        16- (H_f^(conf+vib+mag)(CE) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 1200 K fitted by CE.        18- (at. fraction of Co (%)) - type: numerical (float)        Description: The atomic fraction of Co in each configuration.        19- (H_f^(conf+vib+mag)(Cal.) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 1600 K calculated by DFT, the bond length vs.bond stiffness relationship and Monte Carlo simulation of the Heisenberg Hamiltonian following eq.(20) in the paper.        20- (H_f^(conf+vib+mag)(CE) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 1600 K fitted by CE.

5. Formation enthalpies of fcc Co-Al.xlsx- Description: Formation enthalpies of fcc lattice in Co-Al system at different temperatures, which includes the effect of lattice vibration and magnetic excitation. Fcc Al and hcp Co were used as reference states.

- Variable descriptions by columns are the same as those of Formation enthalpies of bcc-Co-Al.xlsx.

6. Formation enthalpies of hcp-Co-Al.xlsx- Description: Formation enthalpies of hcp lattice in Co-Al system at different temperatures, which includes the effect of lattice vibration and magnetic excitation. Fcc Al and hcp Co were used as reference states.

- Variable descriptions by columns are the same as those of Formation energies of bcc-Co-Al.xlsx.

7. ECIs of bcc-Co-Al at different temperatures.txt- Description: ECIs of bcc lattice in Co-Al system from 0 to 2000 K with increment step of 10 K. The ECIs at different temperatures are separated by blank lines. ECIs at 0 K means that only configurational contribution was considered. ECIs at finite temperature means that configurational, vibrational and magnetic contributions were considered.

8. ECIs of fcc-Co-Al at different temperatures.txt- Description: ECIs of fcc lattice in Co-Al system from 0 to 2000 K with increment step of 10 K. The ECIs at different temperatures are separated by blank lines. ECIs at 0 K means that only configurational contribution was considered. ECIs at finite temperature means that configurational, vibrational and magnetic contributions were considered.

9. ECIs of hcp-Co-Al at different temperatures.txt- Description: ECIs of hcp lattice in Co-Al system from 0 to 2000 K with increment step of 10 K. The ECIs at different temperatures are separated by blank lines. ECIs at 0 K means that only configurational contribution was considered. ECIs at finite temperature means that configurational, vibrational and magnetic contributions were considered.

10. Clusters of bcc-Co-Al.txt- Description: Cluster information of bcc lattice in Co-Al system. Each cluster is separated by a blank line. Each cluster contains: multiplicity; Length of the longest pair within the cluster; number of points in cluster; coordinates of point. They are arranged in a row.

11. Clusters of fcc-Co-Al.txt- Description: Cluster information of fcc lattice in Co-Al system. Each cluster is separated by a blank line. Each cluster contains: multiplicity; Length of the longest pair within the cluster; number of points in cluster; coordinates of point. They are arranged in a row.

12. Clusters of hcp-Co-Al.txt- Description: Cluster information of hcp lattice in Co-Al system. Each cluster is separated by a blank line. Each cluster contains: multiplicity; Length of the longest pair within the cluster; number of points in cluster; coordinates of point. They are arranged in a row.