Diffusion in the Ti–Al system

Five-power-law creep in single phase metals and alloys

In recent years, some 30 studies have been published on the molecular dynamics (MD) of zirconium, primarily of its twinning deformation and response to radiation damage. Its low thermal neutron absorption makes it uniquely suited for the latter application. Surprisingly, currently used interatomic potentials do not encapsulate the unique properties of Zr, namely its high stacking-fault energy, anomolous self-diffusion, melting and phase transformation under temperature and pressure (or alloying). Ab initio calculations have shown deficiencies in the description of point defects, both vacancies and interstitials, using existing interatomic potentials, deficiencies that can now be rectified by refitting. Here, we show the calculation of phase transitions self-consistently and present a potential for Zr that correctly reproduces the energetics of our extended database of ab initio configurations and high-temperature phase transitions. The potential has an analytic many-body form, making it suitable for exist...

http://www.homepages.ed.ac.uk/gja/Zrpot.pdf

Development of an interatomic potential for the simulation of phase transformations in zirconium

Semiempirical interatomic potentials for hcp elements, Ti and Zr, have been developed based on the MEAM (modified embedded-atom method) formalism. The new potentials do not cause the stability problem previously reported in MEAM for hcp elements, and describe wide range of physical properties (bulk properties, point defect properties, planar defect properties, and thermal properties) of pure Ti and Zr, in good agreement with experimental information. The applicability of the potentials to atomistic approaches for investigation of various materials behavior (slip, irradiation, amorphous behavior, etc.) in Ti or Zr-based alloys is demonstrated by showing that the related material properties are correctly reproduced using the present potentials and that the potentials can be easily extended to multicomponent systems.

Modified embedded-atom method interatomic potentials for Ti and Zr

The phase diagram of the binary Fe-Zr system was redetermined by differential thermal analysis (DTA), electron-probe microanalysis (EPMA), x-ray diffraction (XRD), and metallography in the whole range of compositions The stable intermetallic phases of the binary system are the cubic and the hexagonal polymorphs of the Fe2Zr Laves phase and the Zr-rich phases FeZr2 and FeZr3 While the cubic polymorph of the Laves phase is the stable structure at the stoichiometric Fe2Zr composition, the hexagonal C36-type polymorph of the Laves phase is a high-temperature phase that is found at Zr concentrations as low as 266 at% The Zr-rich phases FeZr2 and FeZr3 have small homogeneity ranges of about 05 at% FeZr2 is a high-temperature phase, stable between 780 and 951 °C FeZr3 decomposes peritectoidally at 851 °C The frequently reported phase Fe23Zr6 (Fe3Zr) is found not to be an equilibrium phase of the binary system

H. Zou

Papers

α-Zr self-diffusion anisotropy

The solid solubility of Fe in α-Zr: A secondary ion mass spectrometry study

Hf diffusion in pure and ultrapure α-Zr

Self- and Hf Diffusion in α-Zr and in Dilute, Fe-Free, Zr(Ti) and Zr(Nb) Alloys

Oxygen diffusion in α-Zr single crystals