First principles prediction of the Al-Li phase diagram including configurational and vibrational entropic contributions

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