Testing Assumptions
When researchers build computer simulations predicting atomic and molecular behavior, they face enormous complexity. Since capturing every variable is computationally expensive and some phenomena remain poorly understood, they must make informed assumptions. While these assumptions can speed up problem-solving, sometimes an approximation can lead to an inaccurate prediction.
In this case, existing simulations had assumed the melting copper would face static conditions, with uniform pressure on all sides keeping the atoms fixed in place. But the real-world experimental pressure conditions were far more dynamic, allowing the atoms to relax and shift and so retain some order, even beyond the superheating limit. By integrating these additional parameters into computer simulations, the team was able to replicate the experimental behavior of the copper atoms.
“It’s a straightforward solution, but molecular dynamics simulations had been overlooking it for years,” Mo said. “When you have complex simulations attempting to capture every aspect of reality, down to individual atoms, it takes real-world data to show you what’s missing from the calculations.”
“This is a major improvement to modeling capabilities and their predictive power going forward,” said Siegfried Glenzer, High Energy Density Science division director, professor for photon science at SLAC and senior author on the paper. “The precision and resolution with which we are able to see these things demonstrates how remarkable this technique is at unveiling these ultrafast, ultrasmall dynamics.”
The experiment also revealed that in ultrafast heating scenarios, copper shows signs of a phenomenon called pre-melting, in which disorder arises at surfaces of nanosized grains and the boundaries between them before the system reaches its standard melting point.
Next, the group hopes to explore whether enforcing hydrostatic conditions – in which the internal and external pressure on the copper is at equilibration – would cause the copper to collapse at its superheating limit as the simulations had predicted. With a stronger grasp on copper's behavior, they plan to study the more complex dynamics of copper alloys and their potential for absorbing heat in fusion systems.
The team led by SLAC included researchers at Bundeswehr University Munich, University of Kaiserslautern-Landau, University of Rostock, University of Duisburg-Essen, TU Dortmund University and the University of Warwick.
This research is supported in part by the DOE Office of Science Fusion Energy Sciences and SLAC’s Laboratory Directed Research & Development Program. LCLS is a DOE Office of Science user facility.