Evaluation of the structure and properties for the high-temperature phase of zirconium from the atomistic simulations

• Published in: Computational materials science Vol. 152; pp. 51 - 59
• Main Authors: Smirnova, D.E., Starikov, S.V., Gordeev, I.S.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.09.2018
• Subjects: Diffusion; Heat capacity; Interatomic potentials; Molecular dynamics; Niobium; Phase transitions; Zirconium; Zirconium alloys; Zirconium; Molecular dynamics; Heat capacity; Diffusion; Interatomic potentials; Phase transitions; Niobium; Zirconium alloys

[Display omitted] •We applied molecular dynamics for the study of phase transitions in Zr.•We paid special attention to the unstable behavior of beta-Zr at low temperatures.•We assume a local non-cubic symmetry in beta-Zr explaining fast self-diffusion.•We report results of the deformation tests mad...