Abstract
The purpose of this work is to predict elastic and thermodynamic properties of chromium-based alloys based on first-principles calculations and to demonstrate an appropriate computational approach to develop new materials for high-temperature applications in energy systems. In this study, Poisson ratio is used as a screening parameter to identify ductilizing additives to the refractory alloys. The results predict that elements such as Ti, V, Zr, Nb, Hf, and Ta show potential as ductilizers in Cr while Al, Ge, and Ga are predicted to decrease the ductility of Cr. Experimental evidence, where available, validates these predictions. The purpose of this work is to predict elastic and thermodynamic properties of chromium-based alloys based on first-principles calculations and to demonstrate an appropriate computational approach to develop new materials for high-temperature applications in energy systems. In this study, Poisson ratio is used as a screening parameter to identify ductilizing additives to the refractory alloys. The results predict that elements such as Ti, V, Zr, Nb, Hf, and Ta show potential as ductilizers in Cr while Al, Ge, and Ga are predicted to decrease the ductility of Cr. Experimental evidence, where available, validates these predictions.
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