How One Computer Translator Described Liquid Sodium from Melting to Boiling ✛

Original: "A wide-range temperature-dependent deep potential for sodium with near-experimental accuracy from melting to the critical point"
arXiv:2608.29826v1 · 2026-08-30 · CC BY 4.0 · 1 min
A neural network trained on quantum calculations predicts sodium's properties from room temperature to the critical point with near-experimental accuracy.

One universal translator for all dialects of sodium. Liquid sodium in a reactor behaves differently depending on where it is: near the pipe wall it is dense and fast, near the boiling surface it is rarefied and slow. Previously, each such state required its own set of calculations, as if you had to hire a new translator for every phrase.

Now a single neural network potential handles all the 'dialects' at once, from room temperature, where sodium is a solid metal, to the critical point, where liquid and vapor become indistinguishable. The accuracy is close to experimental: the density of solid sodium differs from the measured value by only 0.06%.

Sodium's critical point: temperature 2508 K, density 0.203 g/cm³, pressure 0.249 kbar. At these conditions, liquid and vapor become one.

To keep the translator from making mistakes in 'tone', that is, in energy, they added a separate model for electronic entropy. This allowed them to recover the internal energy and calculate caloric properties. Without such a model, the potential would only know forces, not heat.

The universal translator for sodium is ready. It ties together the equation of state, phase boundaries, acoustics, and transport into one consistent picture. For fast reactors, this means the coolant's properties can be predicted all the way up to accident scenarios with overheating, without waiting for dangerous experiments.

The melting temperature of sodium, calculated by direct coexistence simulation, turned out to be 25 K below the experimental value, although the free energy error of the potential is only 3.5 meV/atom. Such sensitivity explains why even small model inaccuracies can noticeably shift phase transitions.

Scientists
Emile Clapeyron
Concepts
transition temperature room temperature superconductivity liquid helium heat capacity liquid helium temperature melting point thermal property measurement