Magneto-volume effect in FenTi13-n clusters during thermal expansion

Ab initio molecular dynamics calculations have been carried out to search for the ground state structure of FenTi13-n clusters and measure the thermal expansion of FenTi13-n.The volume of FenTi13-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 FenTi13-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 FenTi13-n clusters are qualitatively characterized by the energy contour map.Our results shed light on the mechanism of the magneto-volume effect in FenTi13-n clusters during thermal expansion,which can guide the design of nanomaterials with zero expansion or even controllable expansion properties.