Abstract
Ab initio molecular dynamics calculations have been carried out to search for the ground state structure of Fe n Ti13–n clusters and measure the thermal expansion of Fe n Ti13–n . The volume of Fe n Ti13–n clusters during thermal expansion is jointly determined by anharmonic interaction and magneto-volume effect. It has been found that Fe6Ti7, Fe9Ti4, Fe11Ti2, and Fe13 clusters can exhibit the remarkable magneto-volume effect with abnormal volume behaviors and magnetic moment behaviors during thermal expansion. A prerequisite for the magneto-volume effect of Fe n Ti13–n clusters during thermal expansion has been revealed and the magnitude of the magneto-volume is also approximately determined. Furthermore, the magneto-volume behaviors of Fe n Ti13–n clusters are qualitatively characterized by the energy contour map. Our results shed light on the mechanism of the magneto-volume effect in Fe n Ti13–n clusters during thermal expansion, which can guide the design of nanomaterials with zero expansion or even controllable expansion properties.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: 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.