Figure 2 | Scientific Reports

Figure 2

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

Figure 2The alternative text for this image may have been generated using AI.

(a–c) Temperature dependence of the LTE, the enthalpy and the molar specific heat capacity. The solid lines are the results obtained by MLMD with BPNN-LDA (black line), BPNN-PBEsol (blue line), and BPNN-SCAN (red line), respectively, whereas the dashed lines are the results computed by MD with BD08 (green line) and CRG potential (purple line). The black dashed-dot line in (a,b) represent the Touloukian62 and the Bekker fitting64 equations for the experiment.

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