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

• Published in: Materials Vol. 16; no. 7; p. 2825
• Main Authors: Paul, Shiddartha, Schwen, Daniel, Short, Michael P, Momeni, Kasra
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI AG 01.04.2023; MDPI
• Subjects: alloy development; Alloy systems; Alloys; Binary system; Chemical properties; Chromium; Corrosion resistance; Density functional theory; Density functionals; Dual phase steels; Elastic properties; Embedded atom method; Ferritic stainless steels; Heat exchangers; Heat resistant steels; High temperature; Iron; Martensitic stainless steels; Materials selection; Mathematical analysis; MEAM; Methods; molecular dynamics; Molybdenum; Multiple objective analysis; Nuclear energy; Nuclear facilities; nuclear fuel materials; Nuclear power plants; Nuclear reactors; Optimization; Quaternary alloys; Radiation; Self diffusion; Silicon; Simulation; Solid solutions; Specialty metals industry; Superheaters; Thermal expansion; Zirconium alloys; MEAM; nuclear fuel materials; alloy development; molecular dynamics
• ISSN: 1996-1944; 1996-1944
• DOI: 10.3390/ma16072825

Ferritic-martensitic steels, such as T91, are candidate materials for high-temperature applications, including superheaters, heat exchangers, and advanced nuclear reactors. Considering these alloys' wide applications, an atomistic understanding of the underlying mechanisms responsible for their excellent mechano-chemical properties is crucial. Here, we developed a modified embedded-atom method (MEAM) potential for the Fe-Cr-Si-Mo quaternary alloy system-i.e., four major elements of T91-using a multi-objective optimization approach to fit thermomechanical properties reported using density functional theory (DFT) calculations and experimental measurements. Elastic constants calculated using the proposed potential for binary interactions agreed well with ab initio calculations. Furthermore, the computed thermal expansion and self-diffusion coefficients employing this potential are in good agreement with other studies. This potential will offer insightful atomistic knowledge to design alloys for use in harsh environments.