First-principles prediction of the Co-Al phase diagram including configurational, vibrational and magnetic contributions

<p>Documentation for the Dataset used in the publication entitled "First-principles prediction of the Co&ndash;Al phase diagram including configurational, vibrational and magnetic contributions"&nbsp;<br>** These datasets comprise all configurations used in Co-Al system and their formation enthalpies at different temperatures, where configurational, vibrational and magnetic contributions were considered. Hcp Co and fcc Al were used as reference states. **<br>** More details about the methodology can be found in the paper "First-principles prediction of the Co-Al phase diagram including configurational, vibrational and magnetic contributions, Journal of Materials Research and Technology, 2024" **</p> <p>1. bcc-Co-Al.zip<br>- Description: bcc-Co-Al.zip is a compressed folder. It contains Al1-xCox configurations with bcc lattice used to fit the cluster expansion (CE). Each folder contains a POSCAR file that correspons to a configuration. The POSCAR can be opened with Notepad and visualized with VESTA software.</p> <p>2. fcc-Co-Al.zip<br>- Description: fcc-Co-Al.zip is a compressed folder. It contains Al1-xCox configurations with fcc lattice used to fit the CE. Each folder contains a POSCAR file that correspons to a configuration. The POSCAR can be opened with Notepad and visualized with VESTA software.</p> <p>3. hcp-Co-Al.zip<br>- Description: hcp-Co-Al.zip is a compressed folder. It contains Al1-xCox configurations with hcp lattice used to fit the CE. Each folder contains a POSCAR file that correspons to a configuration. The POSCAR can be opened with Notepad and visualized with VESTA software.</p> <p><br>4. &nbsp;Formation enthalpies of bcc-Co-Al.xlsx<br>- Description: Formation enthalpies of bcc lattice in Co-Al system at different temperatures, which includes the effect of lattice vibration and magnetic excitation. Fcc Al and hcp Co were used as reference states.</p> <p>- Variable description by columns:<br>&nbsp; &nbsp; &nbsp; &nbsp; 1-(Folder name) - type: numerical (integer)<br>&nbsp; &nbsp; &nbsp; &nbsp; Description: Each folder name in the bcc-Co-Al.zip corresponds to a configuration.<br>&nbsp; &nbsp; &nbsp; &nbsp; 2- (at. fraction of Co (%)) - type: numerical (float)<br>&nbsp; &nbsp; &nbsp; &nbsp; Description: The atomic fraction of Co in each configuration.<br>&nbsp; &nbsp; &nbsp; &nbsp; 3- (H_f^(conf)(DFT) (eV/atom)) - type: numerical (float)<br>&nbsp; &nbsp; &nbsp; &nbsp; Description: Formation enthalpy of each configuration at 0 K calculated by density functional theory (DFT) following eq.(18) in the paper.<br>&nbsp; &nbsp; &nbsp; &nbsp; 4- (H_f^(conf)(CE) (eV/atom)) - type: numerical (float)<br>&nbsp; &nbsp; &nbsp; &nbsp; Description: Formation enthalpy of each configuration at 0 K fitted by CE.&nbsp;<br>&nbsp; &nbsp; &nbsp; &nbsp; 6- (at. fraction of Co (%)) - type: numerical (float)<br>&nbsp; &nbsp; &nbsp; &nbsp; Description: The atomic fraction of Co in each configuration.<br>&nbsp; &nbsp; &nbsp; &nbsp; 7- (H_f^(conf+vib+mag)(Cal.) (eV/atom)) - type: numerical (float)<br>&nbsp; &nbsp; &nbsp; &nbsp; Description: Formation enthalpy of each configuration at 400 K calculated by DFT, the bond length vs. bond stiffness relationship and Monte Carlo simulation of the Heisenberg Hamiltonian following eq.(20) in the paper.<br>&nbsp; &nbsp; &nbsp; &nbsp; 8- (H_f^(conf+vib+mag)(CE) (eV/atom)) - type: numerical (float)<br>&nbsp; &nbsp; &nbsp; &nbsp; Description: Formation enthalpy of each configuration at 400 K fitted by CE.&nbsp;<br>&nbsp; &nbsp; &nbsp; &nbsp; 10- (at. fraction of Co (%)) - type: numerical (float)<br>&nbsp; &nbsp; &nbsp; &nbsp; Description: The atomic fraction of Co in each configuration.<br>&nbsp; &nbsp; &nbsp; &nbsp; 11- (H_f^(conf+vib+mag)(Cal.) (eV/atom)) - type: numerical (float)<br>&nbsp; &nbsp; &nbsp; &nbsp; Description: Formation enthalpy of each configuration at 800 K calculated by DFT, the bond length vs. bond stiffness relationship and Monte Carlo simulation of the Heisenberg Hamiltonian following eq.(20) in the paper.<br>&nbsp; &nbsp; &nbsp; &nbsp; 12- (H_f^(conf+vib+mag)(CE) (eV/atom)) - type: numerical (float)<br>&nbsp; &nbsp; &nbsp; &nbsp; Description: Formation enthalpy of each configuration at 800 K fitted by CE.&nbsp;<br>&nbsp; &nbsp; &nbsp; &nbsp; 14- (at. fraction of Co (%)) - type: numerical (float)<br>&nbsp; &nbsp; &nbsp; &nbsp; Description: The atomic fraction of Co in each configuration.<br>&nbsp; &nbsp; &nbsp; &nbsp; 15- (H_f^(conf+vib+mag)(Cal.) (eV/atom)) - type: numerical (float)<br>&nbsp; &nbsp; &nbsp; &nbsp; Description: Formation enthalpy of each configuration at 1200 K calculated by DFT, the bond length vs.bond stiffness relationship and Monte Carlo simulation of the Heisenberg Hamiltonian following eq.(20) in the paper.<br>&nbsp; &nbsp; &nbsp; &nbsp; 16- (H_f^(conf+vib+mag)(CE) (eV/atom)) - type: numerical (float)<br>&nbsp; &nbsp; &nbsp; &nbsp; Description: Formation enthalpy of each configuration at 1200 K fitted by CE.<br>&nbsp; &nbsp; &nbsp; &nbsp; 18- (at. fraction of Co (%)) - type: numerical (float)<br>&nbsp; &nbsp; &nbsp; &nbsp; Description: The atomic fraction of Co in each configuration.<br>&nbsp; &nbsp; &nbsp; &nbsp; 19- (H_f^(conf+vib+mag)(Cal.) (eV/atom)) - type: numerical (float)<br>&nbsp; &nbsp; &nbsp; &nbsp; Description: Formation enthalpy of each configuration at 1600 K calculated by DFT, the bond length vs.bond stiffness relationship and Monte Carlo simulation of the Heisenberg Hamiltonian following eq.(20) in the paper.<br>&nbsp; &nbsp; &nbsp; &nbsp; 20- (H_f^(conf+vib+mag)(CE) (eV/atom)) - type: numerical (float)<br>&nbsp; &nbsp; &nbsp; &nbsp; Description: Formation enthalpy of each configuration at 1600 K fitted by CE.</p> <p><br>5. Formation enthalpies of fcc Co-Al.xlsx<br>- Description: Formation enthalpies of fcc lattice in Co-Al system at different temperatures, which includes the effect of lattice vibration and magnetic excitation. Fcc Al and hcp Co were used as reference states.</p> <p>- Variable descriptions by columns are the same as those of Formation enthalpies of bcc-Co-Al.xlsx.</p> <p><br>6. Formation enthalpies of hcp-Co-Al.xlsx<br>- Description: Formation enthalpies of hcp lattice in Co-Al system at different temperatures, which includes the effect of lattice vibration and magnetic excitation. Fcc Al and hcp Co were used as reference states.</p> <p>- Variable descriptions by columns are the same as those of Formation energies of bcc-Co-Al.xlsx.</p> <p><br>7. ECIs of bcc-Co-Al at different temperatures.txt<br>- Description: ECIs of bcc lattice in Co-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 configurational, vibrational and magnetic contributions were considered.</p> <p><br>8. ECIs of fcc-Co-Al at different temperatures.txt<br>- Description: ECIs of fcc lattice in Co-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 configurational, vibrational and magnetic contributions were considered.</p> <p><br>9. ECIs of hcp-Co-Al at different temperatures.txt<br>- Description: ECIs of hcp lattice in Co-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 configurational, vibrational and magnetic contributions were considered.</p> <p><br>10. Clusters of bcc-Co-Al.txt<br>- Description: Cluster information of bcc lattice in Co-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.</p> <p><br>11. Clusters of fcc-Co-Al.txt<br>- Description: Cluster information of fcc lattice in Co-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.</p> <p><br>12. Clusters of hcp-Co-Al.txt<br>- Description: Cluster information of hcp lattice in Co-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.</p>