Effect of nonmetallic solutes on the ductility of zirconium from first-principles calculations

3rd International Conference on New Material and Chemical Industry

材料科学;化学工业

Pan, R.J.^1 ; Tang, A.T.^2 ; Wu, X.Y.^1^3 ; Wu, L.^1^3 ; He, W.^1 ; Zheng, T.T.^1

First Sub-Institute, Nuclear Power Institute of China, Chengdu, SICHUAN

610005, China^1

College of Materials Science and Engineering, Chongqing University, Chongqing

400044, China^2

National Key Laboratory for Nuclear Fuel and Materials, Nuclear Power Institute of China, Chengdu, SICHUAN

610041, China^3

关键词: Binary systems;    Calculation results;    First-principles calculation;    Generalized stacking fault energies;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/479/1/012070/pdf
DOI  :  10.1088/1757-899X/479/1/012070

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

The effect of nonmetallic solutes on the ductility of Zr-X (X = H, N, O and C) by calculating the generalized stacking-fault energies (GSFEs) of {0001}and {11-22}and (0001) surface energies of Zr-X binary systems using first-principles calculations. Calculation results show that all nonmetallic solutes considered here reduce both the basal and pyramidal SFEs. However, based on values of ductility parameter D, all nonmetallic alloying elements herein have not exhibited the ductility. This work provides a basis for investigating the effect of nonmetallic alloying elements on mechanical properties of zirconium alloys.