An energetic evaluation of dissolution corrosion capabilities of liquid metals on iron surface

Abstract

Using first principles calculations, dissolution corrosion of liquid metals on iron surfaces has been investigated by calculating adsorption energies of metal atoms in the liquid phase on the surface and escape energies of surface Fe atoms. The adsorption energies, characterizing the stability of the adsorbed atoms on the investigated surfaces, show that Bi is more stable than Pb and Au. The escape energies, representing the energy required for an Fe atom to escape from the surface, show that adsorbed Pb makes surface Fe atoms escape more easily than Bi and Au. The combination of adsorption energy and escape energy indicates that the corrosion capabilities of liquid metals decrease in the order Bi > Pb > Au. This is further proved by the investigation of surface properties, such as inter-layer distance, magnetic momentum and charge density difference. The results are consistent with experimental results that Fe can be corroded more severely in Bi than in Pb. In the case of liquid alloys, chemical proportions of compositions are incorporated to evaluate the corrosion capabilities of Pb-Bi eutectic (LBE) and Pb-Au eutectic (LGE). It is found that LBE has more severe corrosion capability than LGE. The energetic calculation is further developed in evaluating the effect of alloying elements in popular steels on the dissolution corrosion. The results indicate that Si, V, Nb and Mo may mitigate the dissolution corrosion of martensite steels in liquid Pb, Bi and Au.

Orientation dependences of the Fe-Li solid-liquid interface properties: Atomistic simulations

“…It shows that the (110) surface atoms have the most total bond number and first neighbor bond number, and the (001) surface atoms have the same number of first neighbor bond as the (111) surface atoms but have more second neighbor bond. These results indicate the (001) and (110) surface atoms are more stable than those on the (111) surface, which is further validated by the escape energies and consistent well with the result from Xu [30]. Fig.…”

Investigation of the dissolution and diffusion properties of interstitial oxygen at grain boundaries in body-centered-cubic iron by the first-principles study

“…The changes in the optimal volume and interlayer distances are consistent with previous studies. 24,32 Both optimized Σ5(310) and Σ3(111) remain mirror symmetry structures with an expansion of 0.24 Å in the [310] direction and 0.30 Å in the [111] direction. The changes in the [001] and [1̄30] directions for Σ5(310) and in the [1̄0] and (112̄) directions for Σ3(111) are negligible.…”

Surface degeneration of W crystal irradiated with low-energy hydrogen ions

“…To evaluate the stability of W atoms on (100), we calculated the escape energy of W atoms from the 1 st and 2 nd layers of the W surface. According to the previous calculations 36 37 38 , the escape energy ( E esp ) for the W atom from the surface is defined as:…”