Abstract
This paper presents a set of general strategies for the analysis of structure in amorphous materials and a general approach to assessing the utility of any selected structural description. Two measures of structure are defined, "diversity" and "utility," and applied to two model glass forming binary atomic alloys, Cu50Zr50 and a Lennard-Jones A80B20 mixture. We show that the change in diversity associated with selecting Voronoi structures with high localization or low energy, while real, is too weak to support claims that specific structures are the prime cause of these local physical properties. In addition, a new structure-free measure of incipient crystal-like organization in mixtures is introduced, suitable for cases where the stable crystal is a compound structure.
Highlights
The explanation of material properties and behavior in terms of the microscopic structure constitutes the modus operandi of the physical sciences—chemistry, physics, and materials science
This paper presents a set of general strategies for the analysis of structure in amorphous materials and a general approach to assessing the utility of any selected structural description
We show that the change in diversity associated with selecting Voronoi structures with high localization or low energy, while real, is too weak to support claims that specific structures are the prime cause of these local physical properties
Summary
The explanation of material properties and behavior in terms of the microscopic structure constitutes the modus operandi of the physical sciences—chemistry, physics, and materials science It seems a natural expectation, that a science of amorphous materials should eventually be built on analogous structural explanations. While a considerable body of literature records the effort to advance just this program, success has proven elusive With their periodic repetition of a single unit cell, crystal structures require only a small amount of information to specify the total structure. This is not the case in amorphous solids, where any useful measure of structure (where “useful” refers to a measure that does not involve a complete specification of every particle position) must be seriously incomplete.
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