Theoretical Study On Local Structures And Properties Of Amorphous Alloys Fe-B-P

Many researches have proved that Fe-based amorphous alloys have attracted extensive interest because they are a kind of promising soft magnetic and catalytic material, which exhibits high catalytic activity and sharp selectivity in many reactions. However the theoretical research on amorphous alloys was lagged because of the complexity of structural properties and retaining metastable structure in thermodynamics. So we used the method of atomic clusters to study the relative amorphous alloys systematically by density function theory(DFT). In present paper it includes such parts as the following.(1) The local structures of amorphous alloys Fe-B-P systems were studied. After clusters Fe_nBP (n=1～6) were designed and computerized, a series of the most stable clusters were obtained. And their energies, thermodynamic and dynamic properties, electronic properties, catalytic properties and magnetic properties were discussed in detail.(2) On the base of researches before, a series of clusters Ni_nFe and NiFe_n (n=1～5) were designed and computerized in triplet state. Their stable structure, band order and atomic charge were analyzed, and thermodynamic properties, electronic properties, catalytic properties, and magnetic properties were discussed in detail.(3) Considering the factors of multi-state, amorphous alloys Fe-B,Ni-B-P and Ni-Fe-B were studied by density function theory(DFT). And their structures, thermodynamic, catalytic properties and magnetic properties were analyzed and discussed.(4) The properties of amorphous alloys with different composing, such as Fe-B and Fe-B-P, Ni-Fe and Ni-Fe-B, Ni-B-P and Fe-B-P, were studied contrastingly.