Temperature dependence of the interface energy in Al-Cu alloys from first-principles and phonon calculations

Documentation for the Dataset used in the publication entitled "Temperature dependence of the interface energy in Al-Cu alloys from first-principles and phonon calculations." ** These datasets comprise all interface models constructed in Al-Cu alloys, coherency strain energy at 0 K, and interface free energy considering vibrational entropic and strain contribution at finite temperatures **** More details about the methodology can be found in the paper "Wei Shao, Yi Yang, Jan S. Wrobel, Javier LLorca, Temperature dependence of the interface energy in Al-Cu alloys from first-principles and phonon calculations, Acta Materialia, 2026"*** 1. Five Interface models- Description: Al(001)||Al3Cu(001).vasp, Al(010)||Al3Cu(010).vasp, Al(001)||Al2Cu(001).vasp, Al(010)||Al2Cu(010).vasp and Al3Cu(001)||Al2Cu(001).vasp are five interface models. They can be opened with Notepad and visualized with VESTA software. 2. Coherecy strain energy.xlsx- Description: Coherecy strain energy in the five interfaces at 0 K. It constains 5 sheets, which are Al(001)||Al3Cu(001), Al(001)||Al2Cu(001), Al3Cu(001)||Al2Cu(001), Al(010)||Al3Cu(010) and Al(010)||Al2Cu(010), respectively. In each sheet, the variables are defined by the following columns. - Variable descriptions by columns: 1 - type: numerical - Description: molar fraction of Al in the interface 2 - type: numerical (unit: eV/atom) - Description: Coherency strain energy at different mole fractions of Al 4 - type: numerical (unit: angstrom) - Description: in-plane lattice parameters of the interface 5 - type: numerical (unit: eV/atom) - Description: Strain energy as a function of in-plane lattice parameter for an interface composed of two phases with equal molar fractions. The minimum of this energy curve is defined as the coherency strain energy, and the corresponding lattice parameter is adopted as the equilibrium in-plane lattice parameter of the interface model. 3. Interface free energy.xlsx- Description: Interface free energy in the five interfaces at elevated temperatures. It constains 5 sheets, which are Al(001)||Al3Cu(001), Al(001)||Al2Cu(001), Al3Cu(001)||Al2Cu(001), Al(010)||Al3Cu(010) and Al(010)||Al2Cu(010), respectively. In each sheet, the variables are defined by the following columns. - Variable descriptions by columns: 1 - type: numerical (unit: K) - Description: temperature 2 - type: numerical (unit: J/m2) - Description: Interfacial free energy at different temperatures when the strain is 0% 3 - type: numerical (unit: J/m2) - Description: Interfacial free energy at different temperatures when the strain is 1.25%. Note: Column 3 is not included for the Al(001)||Al₃Cu(001), Al(001)||Al₂Cu(001), and Al(010)||Al₂Cu(010) interfaces, as the effect of thermal expansion among these interfaces can be neglected.