Molecular Dynamics Simulation Data on Melting and Solidification Hysteresis in AlCoCuFeNi Nanoparticles

This dataset provides molecular dynamics simulation data analyzing the phase transitions (melting and solidification) of an AlCoCuFeNi high-entropy alloy nanoparticle (approx. 10 nm diameter). The data highlights the hysteresis effect between melting and crystallization temperatures. CSV File Column Description:The data was obtained using LAMMPS "metal" units. Unless otherwise specified, energy values are extensive (total for the whole system). Step: Simulation timestep count (Time = Step * dt). Temp: Average system temperature (Kelvin). alT, coT, cuT, feT, niT: Partial temperatures of specific atom groups (Aluminum, Cobalt, Copper, Iron, Nickel respectively) in Kelvin. Press: System Pressure (Bars). Volume: Simulation box volume (Angstroms^3). TotEng: Total System Energy (Kinetic + Potential) in eV. PotEng: Potential Energy of the system in eV. Enthalpy: System Enthalpy (TotEng + Press*Volume) in eV. Note on Data Analysis:To obtain energy per atom values, divide the total energy values (TotEng, PotEng, Enthalpy) by the total number of atoms in the system (N = 50,000). The hysteresis loop can be visualized by plotting Temperature vs PotEng/N for both heating and cooling files. Methodology: Software: LAMMPS Interatomic Potential: Embedded Atom Method (EAM), parameters from Zhou et al., Phys. Rev. B 69, 144113 (2004). Boundary conditions: Free surface (shrink-wrapped).