Abstract
-U is a high temperature body-centred cubic (bcc) phase of uranium which is mechanically unstable at T = 0 K. The point defect properties in pure bcc uranium are not sufficiently well studied. In this work we use classical molecular dynamics simulations with the thermodynamic integration approach to calculate the formation free energies of vacancies and interstitials in bcc uranium and, for comparison, in bcc molybdenum. Contrary to the majority of other metals where the formation free energy is (much) higher for interstitials than for vacancies, our results show that in -uranium interstitials are the dominating type of defects in thermal equilibrium. We discuss the possible implications of this finding in the context of the thermal expansion data for -U that provide a certain supporting evidence.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
