High-Throughput DFT Screening Method Via Local Bonding Model for Corrosion Resistant Alloy Designed for Naval Applications

Abstract

In this talk, first principles density functional theory (DFT) implemented in the Vienna Ab-initio Package (VASP)1,2 is employed to compile a reproducible and high-fidelity adsorption energy database to lend insights into searching and designing for corrosion resistant alloys (CRAs) on the atomic scale3–6. The current compilation and theory development begin with the high entropy alloy (HEA). Since the independent investigation of HEA by Yeh7 and Cantor8, this class of alloy has shown a range of desirable features, such as good mechanical properties, phase stability at high temperature, and excellent corrosion resistance7,9,10. For these reasons, HEA has drawn attentions as possible candidate to supersede stainless steel for naval applications. One of the outstanding challenges to investigate HEA at the atomic scale, however, is the manifestation of randomness in the individual atoms that occupy the lattice sites. Two popular schools of theories have emerged over the years to tackle this issue. One is to overlay the potential fields of constituent atoms on top of the same lattice site, thereby ensuring “true” randomness11. The other is to score correlation function between first, second, third and so on nearest neighbor atoms with an Ising model approach to explicitly represent atoms within reasonable number for DFT computation12. Upon surveying the literature, both theories have been employed to mainly investigate the mechanical behavior of HEA13,14, while comparatively less has been adapted to study the corrosion resistant properties15. Herein, we propose a local bonding model to aid high throughput calculations that is necessary for both establishing a database and the subsequent screening of beneficial dopant elements in the design of CRAs. Our local bonding model is derived from the observation that the outer most layer atoms that come into contact with environment contribute the most to the computed adsorption energies. For HEA that has face-center-cubic (fcc) lattice, the local bonding model reduces to account for the most frequently occurring low-index fcc (111) surface, and the adsorption position on the three-fold fcc site. We will show that within this approach, the total number of DFT calculations become much more manageable and tractable. Furthermore, we expand upon the previously established concepts of aqueous species surface coverage16 and chloride susceptibility index17 , and include the alloy surface affinity for hydron and oxygen atoms. Altogether, we believe that the surface competition amongst chloride, hydrogen, and oxygen species can lend useful insights into re-passivation potential framework18–22 for the CRAs of interest by establishing an unforeseen correlation. Reference G. Kresse and J. 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