Abstract
Quantitatively correlating the amorphous structure in metallic glasses (MGs) with their physical properties has been a long-sought goal. Here we introduce ‘flexibility volume' as a universal indicator, to bridge the structural state the MG is in with its properties, on both atomic and macroscopic levels. The flexibility volume combines static atomic volume with dynamics information via atomic vibrations that probe local configurational space and interaction between neighbouring atoms. We demonstrate that flexibility volume is a physically appropriate parameter that can quantitatively predict the shear modulus, which is at the heart of many key properties of MGs. Moreover, the new parameter correlates strongly with atomic packing topology, and also with the activation energy for thermally activated relaxation and the propensity for stress-driven shear transformations. These correlations are expected to be robust across a very wide range of MG compositions, processing conditions and length scales.
Highlights
Correlating the amorphous structure in metallic glasses (MGs) with their physical properties has been a long-sought goal
This paper introduces a new parameter in the form of a volume-scaled vibrational mean square displacement (MSD)
For each MG, we evaluated the uflex in equation (1) for each individual atom, using or24i obtained on short time scales when the MSD is flat with time and contains the vibrational but not the diffusional contribution
Summary
Correlating the amorphous structure in metallic glasses (MGs) with their physical properties has been a long-sought goal. Let us first take a brief survey of several previously invoked structural indicators, the most common ones being the free volume[15,16], configurational potential energy[7], fictive temperature[17,18], topological (for example, icosahedral) local order[9,19], and atomic-level stresses[20]. These indicators have been useful for various analysis purposes, but all have their inherent limitations. A case can be made for the pressing need of a multiplex structural indicator, one that represents the extent of configurational disorder (including packing and excess volume), and reflects the other functionally oriented state variables mentioned above
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