Effect of Nb, Sn, Cu, Fe and Cr on Zr (0001) Surface Nodular Corrosion Resistance: First Principles Study

doi:10.19596/j.cnki.1001-246x.8328

Abstract

Abstract:

Density functional theory is used to study the influence of Nb, Sn, Cu, Fe and Cr on the adsorption energy of oxygen on crystal face of Zr (0001).It was found that Nb, Sn and Cu promote adsorption of oxygen on the surface, and the influence of Fe and Cr on oxygen adsorption is different due to the location of the oxygen adsorption.Secondly, we studied destruction of microtexture on the oxidized surface by the alloying elements.It was found that the damage of Nb to the crystal face of Zr (0001) is the least and it can be recovered quickly, while Sn makes two chemical bonds longer, so the damage to the crystal face is great.Finally, the segregation of Sn, Fe and Cr to surface is exothermic, while the segregation of Nb and Cu to surface is endothermic.We conclude that Nb promotes the adsorption of oxygen on Zr (0001) crystal face, and the surface recovers quickly after oxidation, which preventing the entry of oxygen atoms and inhibiting the occurrence of nodular corrosion.Sn segregateds on Zr (0001) crystal face easily, which promotes the adsorption of oxygen on Zr (0001) crystal face, and causes the microstructure distortion of Zr (0001) crystal face.After oxidation, the crystal surface of Zr (0001) is damaged greatly, which promotes the rapid entry of oxygen and the occurrence of nodular corrosion.

Key words: zirconium alloys, nodular corrosion, alloying elements, density functional theory

Hui GAO, Zaifa YANG, Jingfen ZHAO, Huimin YUAN, Zhie LIU, Xian ZHAO. Effect of Nb, Sn, Cu, Fe and Cr on Zr (0001) Surface Nodular Corrosion Resistance: First Principles Study[J]. Chinese Journal of Computational Physics, 2022, 39(1): 101-108.

Figures/Tables 5

Fig.1 Top view of atmoic structure of Zr (0001) crystal face (a) Oxygen atom is at the top position; (b) Oxygen atom is at the hcp position; (c) Oxygen atom is at the fcc position (The purple and yellow spheres represent Zr atoms in the first layer and the second layer, respectively. The red spheres represent oxygen atoms and the green ones represent alloying elements. The black line represents boundary of supercell and the sticks indicate bonds between atoms.)

Table 1 Adsorption energies of oxygen on Zr(0001) crystal face and Zr(0001) crystal face with Nb、Sn、Cu、Fe、Cr(Eb/eV)

position	pure-Zr	Nb	Sn	Cu	Fe	Cr
top	-7.46	-8.02	-3.22	-4.54	-5.50	-6.54
hcp	-10.75	-12.80	-12.21	-12.32	-8.31	-11.69
fcc	-11.13	-13.18	-11.94	-12.27	-12.07	-9.14

Table 2 Bond lengths of oxidation Zr(0001) crystal face containing alloying elements (in the top three layers) (in nm)

	Cu	Sn	Nb	Fe	Cr
The first layer	Cu-Zr; Zr-Zr	Sn-Zr; Zr-Zr	Nb-Zr; Zr-Zr	Fe-Zr; Zr-Zr	Cr-Zr; Zr-Zr
The first layer	0.311;0.327	0.334;0.326	0.320;0.322	0.392;0.306	0.321;0.313
The second layer	Zr-Zr
The second layer	0.323;0.324	0.325;0.326	0.324;0.321	0.325;0.322	0.331;0.322
The third layer	Zr-Zr
The third layer	0.323;0.325	0.326;0.325	0.324;0.324	0.318;0.320	0.325;0.328

Fig.2 Difference of bond length between the two nearest chemical bonds (X-Zr (X=Nb, Sn, Cu, Fe, Cr), Zr-Zr) and the two zirconium in a perfect crystal after the oxidation of Zr(0001)crystal surface (unit in nm)

Table 3 Partial poly energy of Nb, Sn, Cu, Fe and Cr on the surface of Zr(0001)(Es/eV)

Cu	Sn	Nb	Fe	Cr
1.69	-0.87	0.16	-0.78	-0.32

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