An interatomic potential for simulation of defects and phase change of zirconium

• Published in: Computational materials science Vol. 147; pp. 7 - 17
• Main Authors: Ouyang, Yifang, Wu, Jizheng, Zheng, Minghui, Chen, Hongmei, Tao, Xiaoma, Du, Yong, Peng, Qing
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.05.2018
• Subjects: Embedded atom method (EAM); Phase transformations; Phonons; Point defects; Zirconium; Embedded atom method (EAM); Zirconium; Point defects; Phase transformations; Phonons
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2018.01.049

The long-range interaction analytical embedded atom method (la-EAM) interatomic potential for Zr defects and phase transition. [Display omitted] •Newly developed la-EAM interatomic potential for Zr defects and phase transition.•Investigation of the bulk, surface, and defect properties of Zirconium.•0D, 1D, 2D defects are examined.•Predicted phase transition α → ω agreeing well with experiment. We introduce a long-range interaction analytical embedded atom method (namely la-EAM) interatomic potential, which has been developed by fitting the lattice constants, cohesive energy, mono-vacancy formation energy and elastic constants of α-Zirconium. We validate this la-EAM potential by extensive investigation of the bulk, surface, and defect properties of Zirconium using molecular dynamics simulations compared with available experiments and theoretical results. We examine the lattice constants, cohesive energy, elastic constants, phonon dispersion curves of α-, β-, and ω-Zirconium and find a good agreement with available experiments. We have studied the 0D (zero-dimension) defects including vacancies and self-interstitial atoms, 1D defects (dislocations), 2D defects including surface and stacking fault, and 3D bulk properties. Furthermore, our phase transformation energy barrier of α → ω agrees with the experimental observation. The success of our potential could attribute to the correctly accounting for the long-range interactions of the Zr atoms. Our results suggest that the developed la-EAM potential of Zr is useful in molecular dynamics simulations of bulk, surface and defect properties and phase transitions of Zirconium at various temperatures and pressures.