Abstract
Metallic glasses attract considerable interest due to their unique combination of superb properties and processability. Predicting their formation from known alloy parameters remains the major hindrance to the discovery of new systems. Here, we propose a descriptor based on the heuristics that structural and energetic ‘confusion' obstructs crystalline growth, and demonstrate its validity by experiments on two well-known glass-forming alloy systems. We then develop a robust model for predicting glass formation ability based on the geometrical and energetic features of crystalline phases calculated ab initio in the AFLOW framework. Our findings indicate that the formation of metallic glass phases could be much more common than currently thought, with more than 17% of binary alloy systems potential glass formers. Our approach pinpoints favourable compositions and demonstrates that smart descriptors, based solely on alloy properties available in online repositories, offer the sought-after key for accelerated discovery of metallic glasses.
Highlights
Metallic glasses attract considerable interest due to their unique combination of superb properties and processability
They have been successful in investigating the influence of factors such as the atomic size and packing on the glass-forming ability (GFA), questions about competing crystalline phases and the dynamics of the process still remain, especially considering all the approximations demanded for performing long molecular dynamics simulations
The binary alloy systems are fully relaxed in accordance with the AFLOW standard settings[53], which uses the GGA-PBE54,55 exchange correlation, PAW potentials[56,57], at least 6,000 k-points per reciprocal atom and a plane wave cutoff at least 1.4 times the largest value recommended for the VASP potentials of the constituents
Summary
Metallic glasses attract considerable interest due to their unique combination of superb properties and processability Predicting their formation from known alloy parameters remains the major hindrance to the discovery of new systems. Simulations of amorphous phases have been attempted to disentangle the mechanism of glass formation[16,17,18,19,20,21,22,23], within reasonable system sizes, using classical and semi-empirical potentials They have been successful in investigating the influence of factors such as the atomic size and packing on the glass-forming ability (GFA), questions about competing crystalline phases and the dynamics of the process still remain, especially considering all the approximations demanded for performing long molecular dynamics simulations. This extension establishes the strength of our approach, leading to a descriptor that requires no experimental input and is computationally predictable, inexpensive and quick to calculate
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