Development of 2NN MEAM potential for Fe–Al and atomistic investigation of surface and interface properties of the inhibition layer in galvanized Fe

Abstract

Hot-dip Zn coating or galvanizing is an important process for high strength steels that are extensively used in automotive industries. During galvanizing, Fe in the steel substrate quickly reacts with Al that is dissolved in the Zn bath and an inhibition layer is formed. To better understand the formation of the inhibition layer that occurs on a small scale (typically ~100 nm), it is necessary to understand the physical properties of the interfacial phases on the atomic scale. In the present work, we develop a second nearest neighbor (2NN) Fe-Al Modified Embedded Atom Method (MEAM) potential to calculate the surface and interface properties of the inhibition layer. The as-developed potential is able to well describe the complex crystal structure of the inhibition layer. Also, this potential satisfies three criteria for the experimentally observed phases: phase stability, convex hull, and elastic stability. The calculation results show a negative interfacial energy between Fe and the inhibition layer, a manifestation of the high affinity between Fe and Al. The formation of the inhibition layer on the Fe surface lowers the interfacial energy. Our results also show that the crystal orientation of Fe strongly affects the interfacial energy, and the (110) plane gives the lowest interfacial energy. The work of adhesion (WOA) is also calculated with the developed MEAM potential, and the results agree well with the results obtained by other methods.

Atomistic study of intermetallics of Fe–Al–Zn system and their interfacial properties

“…Thus, it is difficult to perform such experimental analyses. To overcome these challenges, atomic scale simulations have become a viable technique in studying the interface properties between various phases in galvanizing coatings and well complement experimental investigations [8,9]. In this work, we develop a 2NN Fe-Al-Zn MEAM potential and use this potential to simulate the interfacial properties between Fe, the inhibition layer, and Fe-Zn intermetallics including Γ-Fe 4 Zn 9 and ζ-FeZn 13 .…”

Molecular dynamics study on the deformation and fracture of FeCo-based alloys

“…Mahata et al [127] formulated interatomic potentials for Al-Cu, Al-Fe, and Al-Ni systems, with a specific emphasis on modeling the thermal nucleation-solidification effects. Chen et al [128], developed an Fe-Al potential with the capability to predict the complex Fe3Al8 structure for the study of the effect of…”

“…The results from the present study are compared with the available literature in Table 6.3. ΔH -0.381 -0.347 [126], -0.334 [140], -0.379 [143], -0.338 [144], -0.311 [138], -0.377 [145] -0.250 [146], -0.280 [147], -0.423 [148] -0.342 [126], -0.298 [125], -0.357 [128], -0.267 [127] C11 214 257 [126], 289 [139], 206 [141] 209 [149], 180 [150] 251 [126], 152 [125], 256 [151], 172 [127] C12 93 133 [126], 129 [139], 130 [141] 123 [149], 113 [150] 92 [126], 110 [125], 94 [151], 117 [127] C44 168 138 [126], 165 [139], 107 [141] 127 [149], 127 [150] 111 [126], 78 [125], 115 [151], 88 [127] B 143 174 [126], 183 [139], 177 [140], 156 [141] , 160 <...…”

“…Nevertheless, it deviates from the expected elastic constant trend for the B2 structure. Finally, in the study conducted by Chen et al [128], their potential was specifically designed to investigate the intricate Fe3Al8 structure at low temperatures.…”

“…In terms of MEAM binary potentials, the literature provides ready-to-implement Co-Al [76], Co-Cu [123], and Co-W [124] interactions. Although interatomic potentials for the Fe-Al [125][126][127][128], Fe-Cu [126,129] and Fe-Nb [130] systems exist in the literature, they are based on a different Fe unary potential, making them incompatible with our intended study.…”