DOI: 10.5281/zenodo.12509893
title: First principles prediction of the Al-Li phase diagram including configurational and vibrational entropic contributions

description: Documentation for the Dataset used in the chapter 3 of thesis entitled "Accurate prediction of phase diagrams of binary alloys from first-principles calculations and statistical mechanics" ** These datasets comprise all configuration used in the Al-Li system and the formation energy of each configuration at different temperatures, where bcc Li and fcc Al were used as reference state. **** More details about the methodology can be found in the publications "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: Al1-xLix configurations with bcc lattice used to fit the cluster expansion (CE), each file represents a configuration.

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

3. Formation energies of bcc-Al-Li.xlsx- Description: Formation energy of each configuration in bcc Al-Li system at different temperatures due to the effect of lattice vibration, and the energies of bcc Li and fcc Al were used as reference state.

- Variable description by columns:        1-(file name) - type: numerical (integer)        Description: The file name in the bcc-Al-Li.zip corresponding to each configuration        2- (at. fraction of Li (%)) - type: numerical (float)        Description: The atomic fraction of Li 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 Li (%)) - type: numerical (float)        Description: The atomic fraction of Li in the each configuration        7- (DFT+L-S (eV/atom)) - type: numerical (float)        Description: Formation energier of each configuration calculated by DFT and bond length vs. bond stiffness relationship (L-S) at 100 K.        8- (CE (eV/atom)) - type: numerical (float)        Description: Formation energier of each configuration fitted by CE at 100 K.         10- (at. fraction of Li (%)) - type: numerical (float)        Description: The atomic fraction of Li 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 200 K.        12- (CE (eV/atom)) - type: numerical (float)        Description: Formation energier of each configuration fitted by CE at 200 K.         14- (at. fraction of Li (%)) - type: numerical (float)        Description: The atomic fraction of Li 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 300 K.        16- (CE (eV/atom)) - type: numerical (float)        Description: Formation energier of each configuration fitted by CE at 300 K.        18- (at. fraction of Li (%)) - type: numerical (float)        Description: The atomic fraction of Li 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 400 K.        20- (CE (eV/atom)) - type: numerical (float)        Description: Formation energier of each configuration fitted by CE at 400 K.        22- (at. fraction of Li (%)) - type: numerical (float)        Description: The atomic fraction of Li in the each configuration        23- (DFT+L-S (eV/atom)) - type: numerical (float)        Description: Formation energier of each configuration calculated by DFT and L-S at 500 K.        24- (CE (eV/atom)) - type: numerical (float)        Description: Formation energier of each configuration fitted by CE at 500 K.         26- (at. fraction of Li (%)) - type: numerical (float)        Description: The atomic fraction of Li in the each configuration        27- (DFT+L-S (eV/atom)) - type: numerical (float)        Description: Formation energier of each configuration calculated by DFT and L-S at 600 K.        28- (CE (eV/atom)) - type: numerical (float)        Description: Formation energier of each configuration fitted by CE at 600 K.        30- (at. fraction of Li (%)) - type: numerical (float)        Description: The atomic fraction of Li in the each configuration        31- (DFT+L-S (eV/atom)) - type: numerical (float)        Description: Formation energier of each configuration calculated by DFT and L-S at 700 K.        32- (CE (eV/atom)) - type: numerical (float)        Description: Formation energier of each configuration fitted by CE at 700 K.        34- (at. fraction of Li (%)) - type: numerical (float)        Description: The atomic fraction of Li in the each configuration        35- (DFT+L-S (eV/atom)) - type: numerical (float)        Description: Formation energier of each configuration calculated by DFT and L-S at 800 K.        36- (CE (eV/atom)) - type: numerical (float)        Description: Formation energier of each configuration fitted by CE at 800 K.         38- (at. fraction of Li (%)) - type: numerical (float)        Description: The atomic fraction of Li in the each configuration        39- (DFT+L-S (eV/atom)) - type: numerical (float)        Description: Formation energier of each configuration calculated by DFT and L-S at 900 K.        40- (CE (eV/atom)) - type: numerical (float)        Description: Formation energier of each configuration fitted by CE at 900 K.        42- (at. fraction of Li (%)) - type: numerical (float)        Description: The atomic fraction of Li in the each configuration        43- (DFT+L-S (eV/atom)) - type: numerical (float)        Description: Formation energier of each configuration calculated by DFT and L-S at 1000 K.        44- (CE (eV/atom)) - type: numerical (float)        Description: Formation energier of each configuration fitted by CE at 1000 K.

4. Formation energies of fcc-Al-Li.xlsx- Description: Formation energy of each configuration in fcc Al-Li system at different temperatures due to the effect of lattice vibration, and the energies of bcc Li and fcc Al were used as reference state.

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