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.