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

Documentation for the Dataset used in the publication entitled "First-principles prediction of the Co–Al phase diagram including configurational, vibrational and magnetic contributions" ** These datasets comprise all configuration used in the Co-Al system and the formation energy of each configuration at different temperatures, where hcp Co and fcc Al were used as reference state. **** More details about the methodology can be found in the thesis "First-principles prediction of the Co-Al phase diagram including configurational, vibrational and magnetic contributions, Journal of Materials Research and Technology, 2024" ** 1. bcc-Co-Al.zip- Description: Al1-xCox configurations with bcc lattice used to fit the cluster expansion (CE), each file represents a configuration. 2. fcc-Co-Al.zip- Description: Al1-xCox configurations with fcc lattice used to fit CE, each file represents a configuration. 3. hcp-Co-Al.zip- Description: Al1-xCox configurations with hcp lattice used to fit CE, each file represents a configuration. 4. Formation energies of bcc-Co-Al.xlsx- Description: Formation energies of bcc lattice in Co-Al system at different temperatures due to the effect of lattice vibration and magnetic excitation. The energies of fcc Al and hcp Co were used as reference. - Variable description by columns: 1-(file name) - type: numerical (integer) Description: The file name in the bcc-Co-Al.zip corresponding to each configuration 2- (at. fraction of Co (%)) - type: numerical (float) Description: The atomic fraction of Co 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 Co (%)) - type: numerical (float) Description: The atomic fraction of Co in the each configuration 7- (DFT+L-S (eV/atom)) - type: numerical (float) Description: Formation energier of each configuration calculated by DFT and L-S at 400 K. 8- (CE (eV/atom)) - type: numerical (float) Description: Formation energier of each configuration fitted by CE at 400 K. 10- (at. fraction of Co (%)) - type: numerical (float) Description: The atomic fraction of Co 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 800 K. 12- (CE (eV/atom)) - type: numerical (float) Description: Formation energier of each configuration fitted by CE at 800 K. 14- (at. fraction of Co (%)) - type: numerical (float) Description: The atomic fraction of Co 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 1200 K. 16- (CE (eV/atom)) - type: numerical (float) Description: Formation energier of each configuration fitted by CE at 1200 K. 18- (at. fraction of Co (%)) - type: numerical (float) Description: The atomic fraction of Co 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 1600 K. 20- (CE (eV/atom)) - type: numerical (float) Description: Formation energier of each configuration fitted by CE at 1600 K. 5. Formation energies of fcc Co-Al.xlsx- Description: Formation energies of fcc lattice in Co-Al system at different temperatures due to the effect of lattice vibration and magnetic excitation. The energies of fcc Al and hcp Co were used as reference.- Variable descriptions by columns are the same as those of Formation energies of bcc-Co-Al.xlsx. 6. Formation energies of hcp-Co-Al.xlsx- Description: Formation energies of hcp lattice in Co-Al system at different temperatures due to the effect of lattice vibration and magnetic excitation. The energies of fcc Al and hcp Co were used as reference.- Variable descriptions by columns are the same as those of Formation energies of bcc-Co-Al.xlsx.本数据集用于题为《包含组态、振动与磁贡献的Co-Al相图第一性原理预测》的发表成果。**本数据集涵盖Co-Al体系中所有用于计算的组态，以及不同温度下各组态的形成能，其中以密排六方（hexagonal close-packed, hcp）Co和面心立方（face-centered cubic, fcc）Al作为参考态。**更多方法学细节可参见论文《包含组态、振动与磁贡献的Co-Al相图第一性原理预测》，《材料研究与技术期刊》，2024年。 1. bcc-Co-Al.zip：描述为用于拟合团簇展开（Cluster Expansion, CE）的体心立方（body-centered cubic, bcc）晶格Al₁₋ₓCoₓ组态，每个文件对应一个组态。 2. fcc-Co-Al.zip：用于拟合团簇展开（CE）的面心立方（fcc）晶格Al₁₋ₓCoₓ组态，每个文件对应一个组态。 3. hcp-Co-Al.zip：用于拟合团簇展开（CE）的密排六方（hcp）晶格Al₁₋ₓCoₓ组态，每个文件对应一个组态。 4. bcc-Co-Al形成能.xlsx：描述为Co-Al体系bcc晶格在不同温度下的形成能，考虑了晶格振动与磁激发的影响，以fcc Al和hcp Co的能量作为参考态。 列变量说明如下： 第1列（文件名）：数值型（整数），对应bcc-Co-Al.zip中每个组态的文件名 第2列（Co原子分数（%））：数值型（浮点数），各组态中Co的原子百分比 第3列（DFT（eV/原子））：数值型（浮点数），0K下通过密度泛函理论（Density Functional Theory, DFT）计算得到的各组态形成能 第4列（CE（eV/原子））：数值型（浮点数），0K下通过团簇展开（CE）拟合得到的各组态形成能 第6列（Co原子分数（%））：数值型（浮点数），各组态中Co的原子百分比 第7列（DFT+L-S（eV/原子））：数值型（浮点数），400K下通过DFT与L-S方法计算得到的各组态形成能 第8列（CE（eV/原子））：数值型（浮点数），400K下通过CE拟合得到的各组态形成能 第10列（Co原子分数（%））：数值型（浮点数），各组态中Co的原子百分比 第11列（DFT+L-S（eV/原子））：数值型（浮点数），800K下通过DFT与L-S方法计算得到的各组态形成能 第12列（CE（eV/原子））：数值型（浮点数），800K下通过CE拟合得到的各组态形成能 第14列（Co原子分数（%））：数值型（浮点数），各组态中Co的原子百分比 第15列（DFT+L-S（eV/原子））：数值型（浮点数），1200K下通过DFT与L-S方法计算得到的各组态形成能 第16列（CE（eV/原子））：数值型（浮点数），1200K下通过CE拟合得到的各组态形成能 第18列（Co原子分数（%））：数值型（浮点数），各组态中Co的原子百分比 第19列（DFT+L-S（eV/原子））：数值型（浮点数），1600K下通过DFT与L-S方法计算得到的各组态形成能 第20列（CE（eV/原子））：数值型（浮点数），1600K下通过CE拟合得到的各组态形成能 5. fcc Co-Al形成能.xlsx：描述为Co-Al体系fcc晶格在不同温度下的形成能，考虑了晶格振动与磁激发的影响，以fcc Al和hcp Co的能量作为参考态。列变量说明与bcc-Co-Al形成能.xlsx完全一致。 6. hcp-Co-Al形成能.xlsx：描述为Co-Al体系hcp晶格在不同温度下的形成能，考虑了晶格振动与磁激发的影响，以fcc Al和hcp Co的能量作为参考态。列变量说明与bcc-Co-Al形成能.xlsx完全一致。