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Danielsen Moreno

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Papers by Danielsen Moreno

Research paper thumbnail of Thermodynamic Properties as a Function of Temperature of AlMoNbV, NbTaTiV, NbTaTiZr, AlNbTaTiV, HfNbTaTiZr, and MoNbTaVW Refractory High-Entropy Alloys from First-Principles Calculations

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Refractory high-entropy alloys (RHEAs) are strong candidates for use in high-temperature engineer... more Refractory high-entropy alloys (RHEAs) are strong candidates for use in high-temperature engineering applications. As such, the thermodynamic properties as a function of temperature for a variety of RHEA systems need to be studied. In the present work, thermodynamic quantities such as entropy, enthalpy, heat capacity at constant volume, and linear thermal expansion are calculated for three quaternary and three quinary single-phase, BCC RHEAs: AlMoNbV, NbTaTiV, NbTaTiZr, AlNbTaTiV, HfNbTaTiZr, and MoNbTaVW. First-principle calculations based on density functional theory are used for the calculations, and special quasirandom structures (SQSs) are used to represent the random solid solution nature of the RHEAs. A code for the finite temperature thermodynamic properties using the Debye-Grüneisen model is written and employed. For the first time, the finite temperature thermodynamic properties of all 24 atomic configuration permutations of a quaternary RHEA are calculated. At most, 1.7% ...

Research paper thumbnail of Thermodynamic Properties as a Function of Temperature of AlMoNbV, NbTaTiV, NbTaTiZr, AlNbTaTiV, HfNbTaTiZr, and MoNbTaVW Refractory High-Entropy Alloys from First-Principles Calculations

Solids

Refractory high-entropy alloys (RHEAs) are strong candidates for use in high-temperature engineer... more Refractory high-entropy alloys (RHEAs) are strong candidates for use in high-temperature engineering applications. As such, the thermodynamic properties as a function of temperature for a variety of RHEA systems need to be studied. In the present work, thermodynamic quantities such as entropy, enthalpy, heat capacity at constant volume, and linear thermal expansion are calculated for three quaternary and three quinary single-phase, BCC RHEAs: AlMoNbV, NbTaTiV, NbTaTiZr, AlNbTaTiV, HfNbTaTiZr, and MoNbTaVW. First-principle calculations based on density functional theory are used for the calculations, and special quasirandom structures (SQSs) are used to represent the random solid solution nature of the RHEAs. A code for the finite temperature thermodynamic properties using the Debye-Grüneisen model is written and employed. For the first time, the finite temperature thermodynamic properties of all 24 atomic configuration permutations of a quaternary RHEA are calculated. At most, 1.7% ...

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