Development of a plasticity-oriented interatomic potential for CrFeMnNi high entropy alloys

Atomistic investigation of elementary dislocation properties influencing mechanical behaviour of Cr15Fe46Mn17Ni22 alloy and Cr20Fe70Ni10 alloy

“…The reasons for the selection of these alloys are as follows: a) Olszewska [33] work has reported that Cr15Fe46Mn17Ni22 alloy also called "Y3 grade" exhibit properties that are very similar to the Cantor alloy [1]. The interatomic potential we recently developed [46] fits the SFE of Cr15Fe46Mn17Ni22 to be 26 mJ/m 2 so it can follow the calculations of SFE by Zaddach et al, [53] and Smith et al, [13] for Cantor alloy which give values in the range of 26-28 mJ/m 2 . The SFE is important to reproduce a reliable dislocation behaviour and hence, one of the reasons for Cr15Fe46Mn17Ni22 alloy selection.…”

“…Yet, no information was reported on the plasticity of Cr15Fe46Mn17Ni22, especially on the collective behaviour of defect character either edge or screw dislocation. EAM-11 potential [46] and EAM-21 potential [47] was used to calculate the dissociation distance and motion of dislocations for Cr20Fe70Ni10 and Cr15Fe46Mn17Ni22 alloy respectively. The calculations based on EAM-11 potential was used in a classical MD code developed in the Tokyo University of Science (MicroMD).…”

“…Over the years, MD has been used to investigate the dislocation behaviour of materials of different crystallographic structures: FCC [14-17, 27, 43, 46, 47], Body-Centered Cubic (BCC) [48][49][50] as well as Hexagonal Close-Packed (HCP) [51,52]. In our previous work [46], we developed a new embedded atom method (EAM) type interatomic potential to describe FCC CrFeMnNi systems. This is one of the few available EAM potentials that have been able to describe the dislocation properties of CrFeMnNi systems and their subsystems.…”

“…To validate and confirm our results, some of the predictions of this potential are compared with those of a ternary potential [47] dedicated to the CrFeNi system. In the following, this potential is referred to as EAM-11, while the potential in [46] is called EAM-21. The default potential to be considered when it is not specified is EAM-21.…”

Sparse random Fourier features based interatomic potentials for high entropy alloys

“…Classical IPs based on embedded atom method theory have been developed for HEAs with 4-5 principal components [7][8][9][10][11][12][13][14][15][16]. These potentials are used to study a range of mechanical properties and the underlying fracture mechanisms.…”