CALPHAD-aided design for superior thermal stability and mechanical behavior in a TiZrHfNb refractory high-entropy alloy

Short-range order and compositional phase stability in refractory high-entropy alloys via first-principles theory and atomistic modeling: NbMoTa, NbMoTaW, and VNbMoTaW

“…A number of methods have been developed and successfully used to study the phase behaviour of high-entropy alloys. Examples include semi-empirical approaches such as CALPHAD [14] as well as those based on DFT calculations, including large-scale super-cell studies [15] and fitted inter-atomic interactions [16,17], machine learned interatomic potentials [18], and cluster expansions [19]. Another class of DFT-based methodologies are based on effective medium theories such as the coherent potential approximation (CPA) [20,21].…”

Insights into high-entropy material synthesis dynamics criteria based on a thermodynamic framework

“…CALPHAD is capable of calculating phase diagrams based on thermodynamic quantities to predict the stable phases of multi-component systems, thus holding promise for predicting the structure and properties of HEMs. 32 Li et al 38 analyzed elements’ role in stabilizing the TiZrHfNb-based high-entropy alloy (HEA) using CALPHAD. Under 600 °C annealing conditions, Hf had a stronger tendency to form the HCP phase than Ti and Zr, while the BCC single-phase region was compressed into the (Ti, Zr)-rich corner (Fig.…”

Effects of grain boundary and gradient structure on machining property of CoCrFeMnNi alloys

“…Together with conventional alloys, the emergence of high-entropy alloys (HEAs) with multiprincipal element alloys and equiatomic compositions brings a new concept [1]. HEAs are combined by many different elements, which can be used to enhance the desired properties of the material through different element compositions and proportional adjustments [2][3][4][5][6]. CoCrFeMnNi HEA is one of the most extensively researched HEAs, especially in temperaturedependent mechanical behavior, microstructural characterization, wear, and corrosion [7][8][9][10].…”