金硅合金晶体结构与性质的理论研究-物理学专业论文.docxVIP

万方数据 万方数据 Abstract This paper took an in-depth study on Au-Si system by selecting 12 special compositions’ Au-Si alloys according to the research status and calculating conditions: 12.5%, 25.0%, 33.3%, 37.5%, 50.0%, 57.1%, 60.0%, 62.5%, 66.7%, 75.0%, 80.0% and 87.5%. Based on the powerful calculating ability of contemporary computer, the method of GA combined with DFT calculations was used in systematic global crystal structure searches for these 12 compositions’ Au-Si alloys in this paper. In view of the complexity of Au-Si system, an idea of indifference to treat was taken in order to make sure the comprehensiveness of the searches. The global structure optimizations were performed without any assumptions on the Bravais lattice type, atom basis, crystal shapes, or unit cell dimensions, the initial atomic positions in the unit cells were randomly generated and the chemical compositions were the only given information. The low energy structures of all 12 compositions’ Au-Si system were obtained after a total search more than 100 thousands structures, and the convex hull of the formation energies of the whole Au-Si system was draw out. Afterwards, a detailed systematic analysis of the whole convex hull was performed and 3 important conclusions obtained: Most of the Au-Si alloys are difficult to exist stably; When Au content is 50%, the most stable Au-Si alloy can be formed; Au-Rich Au-Si alloys are much easier to be stable than Si-rich ones. Based on the calculation results and the 3 above important conclusions, 3 compositions that can exist stably were filtrated with a negative formation energy and locating a minimum point in convex hull: 50.0%, 66.7% and 80.0%. Afterwards, their low energy structures were analyzed in detail and the stabilities of these low energy structures were investigated by calculating formation energies, phonon bands and elastic constants. The results show #63 CMCM Au8Si8, #20 C2221 Au16Si8 and #121 I-42M Au8Si2 3 structures meet thermodynamic