Influence of Sc, Y, Ti, Zr, Hf, V, Nb, and Ta on structural and mechanical properties of Cr-Al-N coatings
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In: Berg- und hüttenmännische Monatshefte : BHM, Vol. 169.2024, No. 7, 2024, p. 375-380.
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T1 - Influence of Sc, Y, Ti, Zr, Hf, V, Nb, and Ta on structural and mechanical properties of Cr-Al-N coatings
AU - Mayrhofer, Paul
AU - Zhou, Liangcai
AU - Holec, David
PY - 2024
Y1 - 2024
N2 - The demand for cutting tools drives the quest foradvanced hard coatings, emphasizing hardness, thermalstability, toughness, tribological properties, wear, corrosion,and oxidation resistance. Chromium Nitride (CrN)is prized for its exceptional attributes, including hardness,wear and oxidation resistance, and chemical inertness,making it valuable for protective coatings. Additionally,its magnetic properties and electronic structures garnersignificant attention in materials science.This study aims to unravel the physics behind CrN-basedmaterials, bridging theory with experiments to guide thedesign of new coating materials. Through first principlescalculations within the alloy theory framework, we systematicallyexplore alloying effects on chemical-related trends,including phase stability as well as structural and mechanicalproperties.Our findings highlight strong compositional dependenciesin ternaryCr1-xAlxNalloys, connectingelectronic structures,latticemismatch, andmixing enthalpy to predict decompositiontendencies. Furthermore, we predict ductility trendsin quaternary Cr1-x-yAlxTMyN solid solutions (partly basedon our previous studies on ternary Cr1-yTMyN), emphasizingbonding character and electronic structure. Ultimately,these trends offer vital insights into experimental observations,aiding in the design of novel hard coatings.
AB - The demand for cutting tools drives the quest foradvanced hard coatings, emphasizing hardness, thermalstability, toughness, tribological properties, wear, corrosion,and oxidation resistance. Chromium Nitride (CrN)is prized for its exceptional attributes, including hardness,wear and oxidation resistance, and chemical inertness,making it valuable for protective coatings. Additionally,its magnetic properties and electronic structures garnersignificant attention in materials science.This study aims to unravel the physics behind CrN-basedmaterials, bridging theory with experiments to guide thedesign of new coating materials. Through first principlescalculations within the alloy theory framework, we systematicallyexplore alloying effects on chemical-related trends,including phase stability as well as structural and mechanicalproperties.Our findings highlight strong compositional dependenciesin ternaryCr1-xAlxNalloys, connectingelectronic structures,latticemismatch, andmixing enthalpy to predict decompositiontendencies. Furthermore, we predict ductility trendsin quaternary Cr1-x-yAlxTMyN solid solutions (partly basedon our previous studies on ternary Cr1-yTMyN), emphasizingbonding character and electronic structure. Ultimately,these trends offer vital insights into experimental observations,aiding in the design of novel hard coatings.
U2 - 10.1007/s00501-024-01481-5
DO - 10.1007/s00501-024-01481-5
M3 - Article
VL - 169.2024
SP - 375
EP - 380
JO - Berg- und hüttenmännische Monatshefte : BHM
JF - Berg- und hüttenmännische Monatshefte : BHM
SN - 0005-8912
IS - 7
ER -
