Amorphous Elements B, C, Of ​​be On The Stability Of The Zr-based Amorphous Alloys Dft Study

Amorphous alloys are novel materials which exhibit lots of excellent mechanical,chemical and physical properties,and their potential prospect is tremendous. Using Density Function Theory(DFT),calculating at B3LYP level,a series of clusters Zr_n-xM_x(M=B,C,Be;n=5,6,7;x=0,1,2,3) which were designed to simulate the Zr-based amorphous alloy were studied.The emphase was placed on the role that typical amorphization elements such as B,C,Be played in the Zrn(n=5,6,7) clusters,especially on the stabilizing influence.In present paper it includes such parts as follows:1. The local structures of amorphous alloys Zrn(n=5,6,7) system were studied. Lots of initial clusters were designed and computerized in different multi-state. A series of the most stable geometry were obtained according to the systerm total energy and RBE (relative binding energy). And their charge distributions, orbital populations, binding properties were discussed in detail.2. The local structures of amorphous alloys Zrn-xBx(n=5,6,7;x=0,1,2,3) system were studied. Lots of initial clusters were designed and computerized in different multi-state. A series of the most stable geometry were obtained according to the systerm total energy and RBE (relative binding energy). And their charge distributions, orbital populations, binding properties were discussed in detail.3. The local structures of amorphous alloys Zrn-xCx(n=5,6,7;x=0,1) system were studied. Lots of initial geometry were designed and computerized in different multi-state. A series of the most stable clusters were obtained according to the systerm total energy and RBE (relative binding energy). And their charge distributions, orbital populations, binding properties were discussed in detail.4. The local structures of amorphous alloys Zrn-xBex(n=5,6;x=0,1) system were studied. Lots of initial clusters were designed and computerized in different multi-state. A series of the most stable geometry were obtained according to the systerm total energy and RBE (relative binding energy). And their charge distributions, orbital populations, binding properties were discussed in detail.The following conclusions have been drawn:1.After replacing at all the positions in the clusters of Zrn(n=5,6,7) system with B,C,Be, we found that the stability was obviously influenced. Amorphization elements B and C improved the stability of pure Zr clusters while Be declined. And the ability of C to improve the stability of pure Zr clusters is better than that of B.Besides,the difference in atomic numbers and the way of replacing influenced the stability of clusters obviously.2.The stable geometries of Zr_n-xM_x(M=B,C,Be;n=5,6,7;x=0,1,2,3) clusters are always at high-spin state rather than low-spin state,probably it has something to do with the metastable state of amorphous alloys.3.The charge transfer from atoms at equatorial vertex to atoms at polar vertex which resulted in elecyron-posiyron alternative distribution in the clusters was a marked feature of Zr_n-xM_x(M=B,C,Be;n=5,6,7;x=0,1,2,3) clusters.The orbital population distributions results were consistent with the results of charge transfer.4.In the clusters,the stability can be improved with the increase of effective bond-order numbers, the equilibrium extent of bond-order strength and the bond-order strength of Zr atoms which was at the opposite position to doping elements.