Fig. 9: Calculations of objective functions. | npj Computational Materials

Fig. 9: Calculations of objective functions.

From: Bayesian blacksmithing: discovering thermomechanical properties and deformation mechanisms in high-entropy refractory alloys

Fig. 9

Molecular dynamics simulations are used to evaluate the various objective functions used on our Bayesian optmization workflow. a Coefficient of thermal expansion (αL) is calculated by evaluating volume change with respect to temperature. b Heat capacity (CP) is calculated as the change in enthalpy with respect to temperature. c Bulk modulus (B) is calculated by evaluating the changes in stress as a function of volume change. d Retention of BBC phase is evaluated through shock loading simulations.

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