Active learning prediction and experimental confirmation of atomic structure and thermophysical properties for liquid...

The determination of liquid atomic structure and thermophysical properties is essential for investigating the physical characteristics and phase transitions of refractory alloys. However, due to the stringent experimental requirements and underdeveloped interatomic potentials, acquiring such information through experimentation or simulation remains challenging. Here, an active learning method incorporating a deep neural network was established to generate the interatomic potential of the Hf_{76}W_{24} refractory alloy. Then the achieved potential was applied to investigate the liquid atomic structure and thermophysical properties of this alloy over a wide temperature range. The simulation results revealed the distinctive bonding preferences among atoms, that is, Hf atoms exhibited a strong tendency for conspecific bonding, while W atoms preferred to form an interspecific bonding. The analysis of short-range order (SRO) in the liquid alloy revealed a significant proportion of icosahedral (ICO) and distorted ICO structures, which even exceeded 30% in the undercooled state. As temperature decreased, SRO structures demonstrated an increase in larger coordination number (CN) clusters and a decrease in smaller CNs. The alterations of the atomic structure indicated that the liquid alloy becomes more ordered, densely packed, and energetically favorable with decreasing temperature, consistent with the obtained fact: Both density and surface tension increase linearly. The simulated thermophysical properties were close to experimental values with minor deviations of 2.8% for density and 3.4% for surface tension. The consistency of the thermophysical properties further attested to the accuracy and reliability of active learning simulation.