DOI: 10.5281/zenodo.12509784
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 publication entitled "Accurate prediction of the solid-state region of the Ni-Al phase diagram including configurational and vibrational entropy and magnetic effects" ** These datasets comprise all configurations uesd in Ni-Al system and their formation enthalpies at different temperatures, where fcc Al and fcc Ni were used as reference state. **** More details about the methodology can be found in the paper "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: bcc-Ni-Al.zip is a compressed folder. It contains Al1-xNix configurations with bcc lattice used to fit the cluster expansion (CE). Each folder contains a POSCAR file that corresponds to a configuration. The POSCAR can be opened with Notepad and visualized with VESTA software.

2. bcc-with-vacancies-Ni-Al.zip- Description: bcc-with-vacancies-Ni-Al.zip is a compressed folder. It contains (AlVa)x(AlNi)1-x configurations with bcc-with-vacancies lattice used to fit the CE. Each folder contains a POSCAR file that corresponds to a configuration. The POSCAR can be opened with Notepad and visualized with VESTA software.

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

4. Formation enthalpies of bcc-Ni-Al.xlsx- Description: Formation enthalpies of bcc lattice in Ni-Al system at different temperatures, which includes the effect of lattice vibration. The fcc Al and fcc Ni were used as reference states.

- Variable description by columns:        1-(Folder name) - type: numerical (integer)        Description: Each folder name in the bcc-Ni-Al.zip corresponds to a configuration        2- (at. fraction of Ni (%)) - type: numerical (float)        Description: The atomic fraction of Ni 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).        4- (H_f^(conf)(CE)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 0 K fitted by CE.         6- (at. fraction of Ni (%)) - type: numerical (float)        Description: The atomic fraction of Ni in each configuration        7- (H_f^(conf+vib) (DFT+L-S) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 300 K calculated by DFT and bond length vs. bond stiffness relationship (L-S).        8- (H_f^(conf+vib) (CE) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 300 K fitted by CE.         10- (at. fraction of Ni (%)) - type: numerical (float)        Description: The atomic fraction of Ni in each configuration        11- (H_f^(conf+vib) (DFT+L-S) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 600 K calculated by DFT and L-S.        12- (H_f^(conf+vib) (CE) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 600 K fitted by CE.         14- (at. fraction of Ni (%)) - type: numerical (float)        Description: The atomic fraction of Ni in each configuration        15- (H_f^(conf+vib) (DFT+L-S) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 900 K calculated by DFT and L-S.        16- (H_f^(conf+vib) (CE) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 900 K fitted by CE.        18- (at. fraction of Ni (%)) - type: numerical (float)        Description: The atomic fraction of Ni in each configuration        19- (H_f^(conf+vib) (DFT+L-S) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 1200 K calculated by DFT and L-S.        20- (H_f^(conf+vib) (CE) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 1200 K fitted by CE.

5. Formation enthalpies of bcc-with-vacancies-Ni-Al.xlsx- Description: Formation enthalpies of bcc lattice with vacancies in Ni-Al system at different temperatures, which includes the effect of lattice vibration and magnetism. The fcc Al and fcc Ni were used as reference states.

- Variable description by columns:        1-(Folder name) - type: numerical (integer)        Description: Each folder name in the bcc-with-vacancies-Ni-Al.zip corresponds to a configuration.        2- (at. fraction of AlVa (%)) - type: numerical (float)        Description: The atomic fraction of Ni in each configuration        3- (H_f^(conf)(DFT) (eV/atom) - type: numerical (float)        Description: Formation enthalpy of each configuration at 0 K calculated by DFT.        4- (H_f^(conf)(CE)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 0 K fitted by CE.         6- (at. fraction of AlVa (%)) - type: numerical (float)        Description: The atomic fraction of Ni in each configuration        7- (H_f^(conf+vib) (DFT+L-S) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 300 K calculated by DFT and L-S.        8- (H_f^(conf+vib) (CE) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 300 K fitted by CE.         10- (at. fraction of AlVa (%)) - type: numerical (float)        Description: The atomic fraction of Ni in each configuration        11- (H_f^(conf+vib) (DFT+L-S) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 600 K calculated by DFT and L-S.        12- (H_f^(conf+vib) (CE) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 600 K fitted by CE.         14- (at. fraction of AlVa (%)) - type: numerical (float)        Description: The atomic fraction of Ni in each configuration        15- (H_f^(conf+vib) (DFT+L-S) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 900 K calculated by DFT and L-S.        16- (H_f^(conf+vib) (CE) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 900 K fitted by CE.        18- (at. fraction of AlVa (%)) - type: numerical (float)        Description: The atomic fraction of Ni in each configuration        19- (H_f^(conf+vib) (DFT+L-S) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 1200 K calculated by DFT and L-S.        20- (H_f^(conf+vib) (CE) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 1200 K fitted by CE.

6. Formation enthalpies of fcc-Ni-Al.xlsx- Description: Formation enthalpies of fcc lattice in Ni-Al system at different temperatures, which includes the effect of lattice vibration. The fcc Al and fcc Ni were used as reference states.- Variable descriptions by columns are the same as those of Formation enthalpies of bcc-Ni-Al.xlsx.

7. ECIs of bcc-Ni-Al at different temperatures.txt- Description: ECIs of bcc lattice in Ni-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 both configurational and vibrational contributions were considered.

8. ECIs of bcc-with-vacancies-Ni-Al at different temperatures.txt- Description: ECIs of bcc lattice with vacancies in Ni-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 both configurational and vibrational contributions were considered.

9. ECIs of fcc-Ni-Al at different temperatures.txt- Description: ECIs of hcp lattice in Ni-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 both configurational and vibrational contributions were considered.

10. Clusters of bcc-Ni-Al.txt- Description: Cluster information of bcc lattice in Ni-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 bcc-with-vacancies-Ni-Al.txt- Description: Cluster information of bcc lattice with vacancies in Ni-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 fcc-Ni-Al.txt- Description: Cluster information of fcc lattice in Ni-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.