Magnetism Matters: Modelling Atomic Arrangements in NiCoCr
Date:
Contributed poster at the 2023 Institute of Physics Theory of Condensed Matter Group conference.
Abstract
In the rapidly developing field of medium- and high-entropy alloys and related high-entropy materials, computational modelling and theoretical insight are crucial to predict phase stability and guide experiment. When modelling alloys containing mid- to late-3d elements, it is necessary to carefully consider the magnetic state of the system. Treatment of the magnetic state can have significant impact on predicted atomic arrangements and, consequently, predicted materials properties. A superb test case is given by the ternary NiCoCr alloy, which at equiatomic composition is near to a ferromagnetic quantum critical point. We present results for atomic short- and long-range order in this system obtained within a first-principles-based modelling framework. We show how assumptions about the nature of the material’s magnetic state can impact the predicted atomic arrangements [1]. The results have significant implications for the materials modelling community; erroneous treatment of an alloy’s magnetic state could result in un-physical predictions of atomic arrangements and subsequent physical properties.
References
[1] C. D. Woodgate, D. Hedlund, L. H. Lewis, J. B. Staunton, Phys. Rev. Mater. 7 053801 (2023).