Guiding ab initio calculations by alchemical derivatives

Area of Science:

• Materials Science
• Computational Materials Science
• Solid State Physics

Background:

• Predicting materials properties with changing composition is crucial for discovering new materials.
• Ab initio calculations are computationally intensive, limiting exploration of large composition spaces.

Purpose of the Study:

• To assess alchemical transformations for predicting materials property changes.
• To guide ab initio calculations in multidimensional property-composition spaces.
• To evaluate the accuracy of alchemical derivatives for various material properties.

Main Methods:

• Density functional theory (DFT) calculations were performed for 4d transition metals (Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag).
• Alchemical derivatives were computed to predict changes in equilibrium volume, bulk modulus, and lattice stability.
• The method was validated by comparing predictions with DFT results for elemental and alloy systems.

Main Results:

• Alchemical derivatives qualitatively predicted trends in lattice stability.
• Equilibrium volumes and bulk moduli were predicted with deviations under 9% and 28%, respectively.
• Predictions for binary and ternary mixtures of Rh-Pd-Ag showed qualitative agreement for significant bulk modulus changes.

Conclusions:

• Alchemical transformations offer a viable approach for predicting materials property variations.
• This method can effectively guide computational materials screening.
• Alchemical transformations enhance sampling efficiency in virtual high-throughput materials discovery.