TY - JOUR

T1 - Systematic ab initio investigation of the elastic modulus in quaternary transition metal nitride alloys and their coherent multilayers

AU - Wang, Fei

AU - Holec, David

AU - Odén, Magnus

AU - Mücklich, Frank

AU - Abrikosov, Igor A.

AU - Tasnádi, Ferenc

PY - 2017/1/10

Y1 - 2017/1/10

N2 - We give a comprehensive overview of the elastic properties of cubic quaternary transition metal nitride alloys and coherent nitride multilayers for design of wear resistant hard coatings. The elastic stiffness constants of the alloys are calculated using the special quasirandom structure method. For multilayers with sharp interfaces we prove the applicability of a linear-elasticity approximation and show that it can be used with success instead of performing direct computationally demanding ab initio calculations. We explore the trends and the potential of multicomponent alloying in engineering the strength and ductility of both, quaternary alloys and their multilayers. We investigate X(1−x−y)TixAlyN alloys where X is Zr, Hf, V, Nb or Ta, and present an analysis based on increasing x. We show that with increasing Ti content ductility can increase in each alloy. Elastic isotropy is observed only in (Zr,Hf,V)(1−x−y)TixAlyN alloys in the middle of the compositional triangle, otherwise a high Young's modulus is observed along [001]. We predict that coherent TiN/X(1−x−y)TixAlyN and ZrN/X(1−x−y)TixAlyN alloy multilayers with the [111] interfacial direction show increasing ductility with increasing x, while the multilayers with the [001] orientation become more brittle. We show that the Young's moduli variation in the parent bulk quaternary nitride alloy provide a reliable descriptor to screen the Young's modulus of coherent multilayers in high-throughput calculations.

AB - We give a comprehensive overview of the elastic properties of cubic quaternary transition metal nitride alloys and coherent nitride multilayers for design of wear resistant hard coatings. The elastic stiffness constants of the alloys are calculated using the special quasirandom structure method. For multilayers with sharp interfaces we prove the applicability of a linear-elasticity approximation and show that it can be used with success instead of performing direct computationally demanding ab initio calculations. We explore the trends and the potential of multicomponent alloying in engineering the strength and ductility of both, quaternary alloys and their multilayers. We investigate X(1−x−y)TixAlyN alloys where X is Zr, Hf, V, Nb or Ta, and present an analysis based on increasing x. We show that with increasing Ti content ductility can increase in each alloy. Elastic isotropy is observed only in (Zr,Hf,V)(1−x−y)TixAlyN alloys in the middle of the compositional triangle, otherwise a high Young's modulus is observed along [001]. We predict that coherent TiN/X(1−x−y)TixAlyN and ZrN/X(1−x−y)TixAlyN alloy multilayers with the [111] interfacial direction show increasing ductility with increasing x, while the multilayers with the [001] orientation become more brittle. We show that the Young's moduli variation in the parent bulk quaternary nitride alloy provide a reliable descriptor to screen the Young's modulus of coherent multilayers in high-throughput calculations.

U2 - 10.1016/j.actamat.2017.01.017

DO - 10.1016/j.actamat.2017.01.017

M3 - Article

VL - 127.2017

SP - 124

EP - 132

JO - Acta materialia

JF - Acta materialia

SN - 1359-6454

IS - 1 April

ER -