DOI: 10.5281/zenodo.12509892
title: First principles prediction of the Al-Li phase diagram including configurational and vibrational entropic contributions

description: Documentation for the Dataset used in the publication entitled "First principles prediction of the Al-Li phase diagram including configurational and vibrational entropic contributions" ** These datasets comprise all configurations used in Al-Li system and their formation enthalpies at different temperatures, where both configurational and vibrational contribution were considered. Bcc Li and fcc Al were used as reference state. **** More details about the methodology can be found in the paper "Wei Shao, Sha Liu, Javier LLorca, First principles prediction of the Al-Li phase diagram including configurational and vibrational entropic contributions, Computational Materials Science, 2023"**

1. bcc-Al-Li.zip- Description: bcc-Al-Li.zip is a compressed folder. It contains Al1-xLix 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. fcc-Al-Li.zip- Description: fcc-Al-Li.zip is a compressed folder. It contains Al1-xLix 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.

3. Formation enthalpies of bcc-Al-Li.xlsx- Description: Formation enthalpy of each configuration in bcc Al-Li system at different temperatures, which includes the effect of lattice vibration. Bcc Li and fcc Al were used as reference state.

- Variable descriptions by columns:        1-(Folder nam) - type: numerical (integer)        Description: Each folder name in the bcc-Al-Li.zip corresponds to a configuration.        2- (at. fraction of Li (%)) - type: numerical (float)        Description: The atomic fraction of Li 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) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration fitted by CE at 0 K.         6- (at. fraction of Li (%)) - type: numerical (float)        Description: The atomic fraction of Li in each configuration.        7- (H_f^(conf+vib)(DFT+L-S) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 100 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 100 K fitted  by CE.         10- (at. fraction of Li (%)) - type: numerical (float)        Description: The atomic fraction of Li in each configuration.        11- (H_f^(conf+vib)(DFT+L-S) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 200 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 200 K fitted by CE.         14- (at. fraction of Li (%)) - type: numerical (float)        Description: The atomic fraction of Li in each configuration.        15- (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.        16- (H_f^(conf+vib)(CE) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 300 K fitted by CE.        18- (at. fraction of Li (%)) - type: numerical (float)        Description: The atomic fraction of Li in each configuration.        19- (H_f^(conf+vib)(DFT+L-S) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 400 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 400 K fitted by CE.        22- (at. fraction of Li (%)) - type: numerical (float)        Description: The atomic fraction of Li in each configuration.        23- (H_f^(conf+vib)(DFT+L-S) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 500 K calculated by DFT and L-S.        24- (H_f^(conf+vib)(CE) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 500 K fitted by CE.         26- (at. fraction of Li (%)) - type: numerical (float)        Description: The atomic fraction of Li in each configuration.        27- (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.        28- (H_f^(conf+vib)(CE) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 600 K fitted by CE.        30- (at. fraction of Li (%)) - type: numerical (float)        Description: The atomic fraction of Li in each configuration.        31- (H_f^(conf+vib)(DFT+L-S) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 700 K calculated by DFT and L-S.        32- (H_f^(conf+vib)(CE) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 700 K fitted by CE.        34- (at. fraction of Li (%)) - type: numerical (float)        Description: The atomic fraction of Li in each configuration.        35- (H_f^(conf+vib)(DFT+L-S) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 800 K calculated by DFT and L-S.        36- (H_f^(conf+vib)(CE) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 800 K fitted by CE.         38- (at. fraction of Li (%)) - type: numerical (float)        Description: The atomic fraction of Li in each configuration.        39- (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.        40- (H_f^(conf+vib)(CE) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 900 K fitted by CE.        42- (at. fraction of Li (%)) - type: numerical (float)        Description: The atomic fraction of Li in each configuration.        43- (H_f^(conf+vib)(DFT+L-S) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 1000 K calculated by DFT and L-S.        44- (H_f^(conf+vib)(CE) (eV/atom)) - type: numerical (float)        Description: Formation enthalpy of each configuration at 1000 K fitted by CE.

4. Formation enthalpies fcc-Al-Li.xlsx- Description: Formation enthalpy of each configuration in fcc Al-Li system at different temperatures, which includes the effect of lattice vibration. Bcc Li and fcc Al were used as reference state.

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

5. ECIs of  bcc-Al-Li at different temperatures.txt- Description: ECIs of bcc lattice in Al-Li 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.

6. ECIs of  fcc-Al-Li at different temperatures.txt- Description: ECIs of fcc lattice in Al-Li 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.

7. Clusters of  bcc-Al-Li.txt- Description: Cluster information of bcc lattice in Al-Li 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.

8. Clusters of  fcc-Al-Li.txt- Description: Cluster information of fcc lattice in Al-Li 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.