DOI: 10.5281/zenodo.12509680
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 configuration used in the Co-Al system and the formation energy of each configuration at different temperatures, where hcp Co and fcc Al were used as reference state. **** More details about the methodology can be found in the thesis "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: Al1-xCox configurations with bcc lattice used to fit the cluster expansion (CE), each file represents a configuration.

2. fcc-Co-Al.zip- Description: Al1-xCox configurations with fcc lattice used to fit CE, each file represents a configuration.

3. hcp-Co-Al.zip- Description: Al1-xCox configurations with hcp lattice used to fit CE, each file represents a configuration.

4.  Formation energies of bcc-Co-Al.xlsx- Description: Formation energies of bcc lattice in Co-Al system at different temperatures due to the effect of lattice vibration and magnetic excitation. The energies of fcc Al and hcp Co were used as reference.

- Variable description by columns:        1-(file name) - type: numerical (integer)        Description: The file name in the bcc-Co-Al.zip corresponding to each configuration        2- (at. fraction of Co (%)) - type: numerical (float)        Description: The atomic fraction of Co in the each configuration        3- (DFT (eV/atom)) - type: numerical (float)        Description: Formation energier of each configuration calculated by DFT at 0 K.        4- (CE (eV/atom)) - type: numerical (float)        Description: Formation energier of each configuration fitted by CE at 0 K.         6- (at. fraction of Co (%)) - type: numerical (float)        Description: The atomic fraction of Co in the each configuration        7- (DFT+L-S (eV/atom)) - type: numerical (float)        Description: Formation energier of each configuration calculated by DFT and L-S at 400 K.        8- (CE (eV/atom)) - type: numerical (float)        Description: Formation energier of each configuration fitted by CE at 400 K.         10- (at. fraction of Co (%)) - type: numerical (float)        Description: The atomic fraction of Co in the each configuration        11- (DFT+L-S (eV/atom)) - type: numerical (float)        Description: Formation energier of each configuration calculated by DFT and L-S at 800 K.        12- (CE (eV/atom)) - type: numerical (float)        Description: Formation energier of each configuration fitted by CE at 800 K.         14- (at. fraction of Co (%)) - type: numerical (float)        Description: The atomic fraction of Co in the each configuration        15- (DFT+L-S (eV/atom)) - type: numerical (float)        Description: Formation energier of each configuration calculated by DFT and L-S at 1200 K.        16- (CE (eV/atom)) - type: numerical (float)        Description: Formation energier of each configuration fitted by CE at 1200 K.        18- (at. fraction of Co (%)) - type: numerical (float)        Description: The atomic fraction of Co in the each configuration        19- (DFT+L-S (eV/atom)) - type: numerical (float)        Description: Formation energier of each configuration calculated by DFT and L-S at 1600 K.        20- (CE (eV/atom)) - type: numerical (float)        Description: Formation energier of each configuration fitted by CE at 1600 K.

5. Formation energies of fcc Co-Al.xlsx- Description: Formation energies of fcc lattice in Co-Al system at different temperatures due to the effect of lattice vibration and  magnetic excitation. The energies of fcc Al and hcp Co were used as reference.- Variable descriptions by columns are the same as those of Formation energies of bcc-Co-Al.xlsx.

6. Formation energies of hcp-Co-Al.xlsx- Description: Formation energies of hcp lattice in Co-Al system at different temperatures due to the effect of lattice vibration and  magnetic excitation. The energies of fcc Al and hcp Co were used as reference.- Variable descriptions by columns are the same as those of Formation energies of bcc-Co-Al.xlsx.