Figure 4 | Scientific Reports

Figure 4

From: Machine learning molecular dynamics simulations toward exploration of high-temperature properties of nuclear fuel materials: case study of thorium dioxide

Figure 4

(a) Configuration of \(6 \times 6 \times 12\) supercell including solid (left) and liquid phase (right). (b) Temperature dependence of the enthalpy obtained by the two-phase simulation approach using MLMD with BPNN-SCAN. The blue filled circles and the open green squares and red circles represent the enthalpies calculated in the periods as 0 ps to 100 ps, 200 ps to 300 ps and 400 ps to 500 ps, respectively.

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