118 kinds of Pt-Zr phases were established and investigated by considering various structures. Then the related physical properties, such as structural stability, lattice constants, formation enthalpies, elastic constants and bulk moduli, are obtained by ab initio calculations. Based on the calculated results of formation enthalpies, the ground-state convex hull is derived for the Pt-Zr system. The calculated physical data would provide a basis for further thermodynamic calculations and atomistic simulations. For these Pt-Zr compounds, it is found there are a positive linear correlation between the formation enthalpies and atomic volumes, and a negative linear correlation between the bulk modules and atomic volumes.
Based on the Cu-Zr-Ti ternary phase diagram,four sets of Cu-Zr-Ti multilayered films with various compositions of Cu20Zr36Ti44,Cu36Zr31Ti33,Cu49Zr24Ti27,and Cu67Zr16Ti17 were prepared and then the ion beam mixing was carried out.It turned out that the increase of Cu content doesn't always have a positive effect on the glass forming ability.The glass forming ability of Cu49Zr24Ti27 was degraded due to the appearance of a Cs Cl-type B2 structure Cu Zr phase in the eutectic region.The experimental observations justify the existence of the Cu Zr phase under the non-equilibrium condition.Possible formation mechanisms for the crystalline phase were also discussed in terms of the atomic collision theory.
Four sets of ternary Ni-Nb-Ta multilayered samples with overall compositions of Ni69Nb8Ta23,Ni55Nb13Ta32,Ni42Nb16Ta42 and Ni29Nb18Ta53,respectively were prepared and subjected to 185 keV xenon ion beam mixing.The experimental results showed that in the four Ni-Nb-Ta multilayered samples,metallic glasses could all be obtained at appropriate doses,supporting the prediction directly from a proven realistic Ni-Nb-Ta interatomic potential through molecular dynamics simulations,and that two different atomic structures were observed,as in the corresponding selected area diffraction patterns,the locations of the diffused bands reflected from the metallic glass phases were observed at different angles for the Ni69Nb8Ta23 and Ni29Nb18Ta53 metallic glasses.Interestingly,Voronoi tellessation analysis indicated that the observed difference in atomic structures could be attributed to the distinct coordinate number spectra,i.e.,the spectrum of the Ni69Nb8Ta23 metallic glass has its coordinate number(CN) equal to 13 as dominating atomic configuration(with a weight of about 27%),whereas for the Ni29Nb18Ta53 metallic glass,CN=14 is the dominating atomic configuration(also about 27%).Moreover,the distinct atomic configurations of the obtained Ni-Nb-Ta metallic glasses could be correlated to the structures of the constituent metals of the ternary Ni-Nb-Ta system,as the first neighbor of fcc is 12 and the sum of the first and second neighbors of bcc is 14,implying the structural heredity did play a role in metallic glass formation.
Glass forming ability of the ternary Ni-Nb-Mo system was studied by ion beam mixing of the Ni-Nb-Mo multilayered films.In the experiment,metallic glasses i.e.amorphous alloys were formed in the Ni51Nb19Mo30,Ni52Nb35Mo13,Ni61Nb15Mo24 and Ni72Nb20Mo8 multilayered films,while only solid solutions were obtained in the Ni24Nb29Mo47 and Ni26Nb53Mo21 multilayered films.It turned out that the Ni concentration played a dominating role in affecting the glass-forming ability of the system.Besides,thermodynamic calculations predicted a favored composition region for metallic glass formation,matching well with the observations from ion beam mixing.
First principles calculations are carried out to investigate the structural stability of several non-equilibrium intermetallic phases in the cobalt（Co）–Mo system using spin polarized projected augmented-wave potentials. It is revealed that the Co3Mo, CoMo, and CoMo3 alloys are energetically favored to be in D019, B11, and A15 structures, respectively,and that the magnetic moments of Co atoms would decrease rapidly with an increasing percentage of Mo content and would most probably disappear when the content of Mo is no less than 50 at%. Generally, the calculated results in the present work match well with the available experimental observations.
