Predicting Novel Bulk Metallic Glasses via High- Throughput Calculations

Bulk metallic glasses (BMGs) are materials which may combine key properties from crystalline metals, such as high hardness, with others typically presented by plastics, such as easy processability[1]. However, the cost of the known BMGs poses a significant obstacle for the development of applications, which has lead to a long search for novel, economically viable, BMGs[2,3]. The emergence of high-throughput DFT calculations, such as the library provided by the AFLOWLIB consortium[4], has provided new tools for materials discovery. We have used this data to develop a new glass forming descriptor combining structural factors with thermodynamics in order to quickly screen through a large number of alloy systems in the AFLOWLIB database, identifying the most promising systems and the optimal compositions for glass formation. [1] M. F. Ashby, A. L. Greer. Scripta Mater. 54, 321 (2006). [2] A. Inoue Bulk Amorphous Alloys: Preparation and Fundamental Characteristics, Vol. 4. (Trans Tech Publications, Zurich, 1998). [3] T. Egami, Y. Waseda. J. Non-Cryst. Solids 64, 113 (1984). [4] S. Curtarolo et al. Comp. Mater. Sci. 58, 218 (2012).