Optimizing Strength and Corrosion Resistance of CoCrFeNi Alloys via DFT Calculations

Designing structural materials that combine high strength and good corrosion resistance is critical for various current and future technologies in aerospace, transportation, energy, and biomedical industry. Recent study shows that multi-principal element alloys such as CoCrFeNi are promising candidate that exhibit high strength, excellent toughness, and good corrosion resistance. However, such materials are often designed to be equiatomic due to entropy considerations, without considering the alloying effects on mechanical and electrochemical properties. In this work, the effects of chromium concentration on the material properties of non-equiatomic CoCrFeNi alloys was studied via first principle calculations. An optimum alloy concentration was identified that simultaneously optimize strength and corrosion resistance.