A Review of Multi-Scale Computational Modeling Tools for Predicting Structures and Properties of Multi-Principal Element Alloys

Abstract

Multi-principal element (MPE) alloys can be designed to have outstanding properties for a variety of applications. However, because of the compositional and phase complexity of these alloys, the experimental efforts in this area have often utilized trial and error tests. Consequently, computational modeling and simulations have emerged as power tools to accelerate the study and design of MPE alloys while decreasing the experimental costs. In this article, various computational modeling tools (such as density functional theory calculations and atomistic simulations) used to study the nano/microstructures and properties (such as mechanical and magnetic properties) of MPE alloys are reviewed. The advantages and limitations of these computational tools are also discussed. This study aims to assist the researchers to identify the capabilities of the state-of-the-art computational modeling and simulations for MPE alloy research.

Basic study of the relaxation volume of crystalline defects in bcc iron

“…Moreover, the proposed methodology can be applied to any other single or multi-elemental material, providing the defect creation process is well controlled. One can cite in particular concentrated solid solution and high-entropy alloys which are currently attracting a lot of interest and for which multi-scale modelling and experimental data are required [50,51].…”

Modeling Radiation Damage in Materials Relevant for Exploration and Settlement on the Moon

“…The interest of researchers in MPEAs has been growing exponentially in recent years, as they exhibit a paradigm shift in alloy development. MPEAs indeed combine a set of outstanding properties, such as high strength, hardness, fracture toughness, corrosion resistance, strength retention at high temperature [226], good low-temperature performance [227], and recently discovered enhanced radiation resistance, superior to conventional alloys and pure metals [149,222,223,[228][229][230][231][232][233]. Moreover, MPEAs have great potential as 3D printing materials [234].…”

Complex Concentrated Alloys (CCAs)—Current Understanding and Future Opportunities

“…The subjects are multidisciplinary and divided into several topics including: (i) simulation and modeling for predicting structure and properties [1], (ii) unique deformation mechanisms in multi-principal alloys [2][3][4], (iii) microstructure and properties resulting from various processing routes [5][6][7][8][9][10], (iv) corrosion and surface degradation behavior [11,12], and (v) perspectives on ways to design mechanically and functionally advanced concentrated alloys [13]. Beyramali Kivy et al [1] reviewed the computational tools for studying the structure and properties of multi-principal alloys and identified the advantages as well as limitations of simulations in accelerating design and development of new alloys. The unique deformation mechanisms of concentrated alloys are discussed in one review article and two research papers in this special issue [2][3][4].…”