A Modified Embedded-Atom Potential for Fe-Cr-Si Alloys

Abstract

We developed a modified embedded atom method (MEAM) potential for Fe-Cr-Si ternary systems. These alloys have superior corrosion and crack resistance, making them candidate materials for several engineering applications such as accidenttolerant fuel cladding. We used a multiobjective optimization approach to match Fe-Cr-Si's elastic constants, ground-state energies, and structural parameters with ab initio calculations. The potential has been parameterized by fitting to a set of literature values obtained using density functional theory (DFT) or experimental studies. The developed potential was used in molecular dynamics (MD) simulations to extract mechanical and thermal properties. We obtained the calculated elastic constants for Fe-Cr-Si binary interactions using the proposed potential, agreeing with ab initio calculations. Our calculated self-diffusion coefficient values and defect formation energy using this potential are in good agreement with the previous literature. Therefore, the developed potential can investigate the fundamental behaviors on an atomic scale under harsh conditions like elevated temperature and irradiation.

A Modified Embedded-Atom Method Potential for a Quaternary Fe-Cr-Si-Mo Solid Solution Alloy

“…The radial distribution function g(r) measures the structural characteristics of alloys and their density as a function of the interatomic distance [ 83 , 118 ]. The probability of locating the position of atoms at a certain radius is mathematically described, where symbols V and Ni represent the volume and number of atoms around a specific atom in the geometry, respectively.…”

“…Most atomic-scale simulations of multicomponent alloys focus on unary and binary constituents [ 78 ]. Few other studies have been conducted on the development of MEAM potentials beyond ternary alloys [ 77 , 79 , 80 , 81 , 82 ] and compute the structural and elastic properties in Fe-Cr-Si alloys and their intermetallic unary, binary, and ternary alloys [ 83 ]. However, we are unaware of any MEAM potential for the quaternary alloy Fe-Cr-Si-Mo that is considered in the present study.…”

“…The following supporting information can be downloaded at: , including additional figures and tables, and the interatomic potential for LAMMPS. References [ 76 , 79 , 82 , 83 , 93 , 100 , 101 , 102 , 103 , 104 , 105 , 106 , 107 , 108 , 109 , 127 , 128 , 129 , 130 ] are cited in the supplementary materials.…”

Radiation-Induced Defect Formation Kinetics in Inconel–Cu Multimetallic Layered Composites

“…A microcanonical (NVE) ensemble was employed for the cascade simulation over a 20-picosecond duration, utilizing a variable time-step algorithm to optimize numerical efficiency. The PKA selection process is governed by a successive cascade algorithm, whereby a solitary atom within a stipulated spherical volume is designated as the PKA and endowed with the requisite energy of 10 keV to initiate bombardment processes [44][45][46][47][48]. The evolution of the collision cascade events happens in four stages, namely, the initial collision, thermal spike (TS), ballistic mixing, and annealing.…”

Radiation Damage Study of T91/Fe-Cr-Si Multimetallic Layered Composite for Generation IV Reactor Deployment

“…The heterostructure layer interface is located at the 143.3Å from each side of the structure. We are capitalizing on our potential for Fe-Cr-Si [20] and added quaternary interactions Fe-Mo, Cr-Mo, Mo-Si, and Mo-Mo interaction to model T91. We adopted the Fe-Mo and Cr-Mo from the MEAM potential for the Fe-C-Cr-Mo system [21], and the Mo-Si interaction has been adopted from Ref.…”