DOI: 10.5281/zenodo.12509785
title: Accurate prediction of the solid-state region of the Ni-Al phase diagram including configurational and vibrational entropy and magnetic effects

description: Documentation for the Dataset used in the Chaper 4 of thesis entitled "Accurate prediction of phase diagrams of binary alloys from first-principles calculations and statistical mechanics" ** These datasets comprise all configurations uesd in the Ni-Al system and formation energy of each configuration at different temperatures, where fcc Al and fcc Ni were used as reference state. **** More details about the methodology can be found in the publications "Wei Shao, José Manuel Guevara-Vela, Antonio Fernández-Caballero, Sha Liu, Javier LLorca, Accurate prediction of the solid-state region of the Ni-Al phase diagram including configurational and vibrational entropy and magnetic effects, Acta Materialia, 2023"**

1. bcc-Ni-Al.zip- Description: Al1-xNix configurations with bcc lattice used to fit the cluster expansion (CE), each file represents a configuration.

2. bcc-with-vacancies-Ni-Al.zip- Description: (AlVa)1-x(AlNi)x configurations with bcc-with-vacancies lattice used to fit CE, each file represents a configuration.

3. fcc-Ni-Al.zip- Description: Al1-xNix configurations with fcc lattice used to fit CE, each file represents a configuration.

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

- Variable description by columns:        1-(file name) - type: numerical (integer)        Description: The file name in the bcc-Ni-Al.zip corresponding to each configuration        2- (at. fraction of Ni (%)) - type: numerical (float)        Description: The atomic fraction of Ni 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 Ni (%)) - type: numerical (float)        Description: The atomic fraction of Ni 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 300 K.        8- (CE (eV/atom)) - type: numerical (float)        Description: Formation energier of each configuration fitted by CE at 300 K.         10- (at. fraction of Ni (%)) - type: numerical (float)        Description: The atomic fraction of Ni 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 600 K.        12- (CE (eV/atom)) - type: numerical (float)        Description: Formation energier of each configuration fitted by CE at 600 K.         14- (at. fraction of Ni (%)) - type: numerical (float)        Description: The atomic fraction of Ni 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 900 K.        16- (CE (eV/atom)) - type: numerical (float)        Description: Formation energier of each configuration fitted by CE at 900 K.        18- (at. fraction of Ni (%)) - type: numerical (float)        Description: The atomic fraction of Ni 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 1200 K.        20- (CE (eV/atom)) - type: numerical (float)        Description: Formation energier of each configuration fitted by CE at 1200 K.

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

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