Calibration of Thermal Spray Microstructures Using Bayesian Optimization
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Montes de Oca Zapiain, David↗
Engineering topics
Moore, Nathan W.
Publications and source records attributed to Moore, Nathan W..
Calibration of thermal spray microstructure simulations using Bayesian optimization
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2-point statistics↗
Pressure-induced phase transformations in Nb 2 O 5 from ab initio molecular dynamics simulations
Here, the equations of state for the H-, L- and T-Nb 2 O 5 polymorphs were investigated with density functional theory. The shock Hugoniot curves were predicted from ab initio molecular dynamics simulations along 300–2500 K isotherms. Enthalpies derived from simulations at 300 K show that the H → L transition occurs at 6.2 GPa, in agreement with the measured value of ~5.9 GPa, and is more favorable than the H → T transition. Pressure-induced amorphization (PIA) of L-Nb 2 O 5 is in the range ~18-25 GPa, consistent with experiments reporting PIA above 21.4 GPa. The simulated PIA of T-Nb 2 O 5 between ~16 and 26 GPa reproduces PIA observed above 19.2 GPa.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗