#$(𝑉,𝑇)+𝐹%&%(𝑉,𝑇) Eq. 1 where 𝐸! represents the static energy at 0 K without zero-point energy, predicted by DFT directly, 𝐹

Introduction Refractory high entropy alloys (RHEAs) are increasingly recognized as promising materials for applications in ultrahigh high-temperature environments, due primarily to their superior mechanical properties at high temperatures [ · 2000

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Temperature-dependent thermodynamic properties of CrNbO4 and CrTaO4 by first-principles calculations

cond-mat.mtrl-sci · 2024-03-01 · unverdicted · novelty 5.0

DFT-PBE+U plus quasiharmonic phonon calculations predict CrNbO4 and CrTaO4 remain stable to 1706 K and 1926 K before decomposing into binary oxides, with mean linear thermal expansion coefficients of 6.0e-6/K and 5.04e-6/K between 500-2000 K.

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Temperature-dependent thermodynamic properties of CrNbO4 and CrTaO4 by first-principles calculations cond-mat.mtrl-sci · 2024-03-01 · unverdicted · none · ref 1
DFT-PBE+U plus quasiharmonic phonon calculations predict CrNbO4 and CrTaO4 remain stable to 1706 K and 1926 K before decomposing into binary oxides, with mean linear thermal expansion coefficients of 6.0e-6/K and 5.04e-6/K between 500-2000 K.

#$(𝑉,𝑇)+𝐹%&%(𝑉,𝑇) Eq. 1 where 𝐸! represents the static energy at 0 K without zero-point energy, predicted by DFT directly, 𝐹

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