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Report

Teaser, summary, work performed and final results

Periodic Reporting for period 2 - UTOPES (Unifying concepts in the topological design of non-crystalline materials)

Teaser

Summary

Glasses have traditionally been enabling materials to major societal challenges. Significant breakthroughs on many areas of technological progress have been very closely linked to the exploitation of glassy materials. It is strong consensus that this key role will persist in the emerging solutions to major global challenges in living, energy, health, transport and information processing, provided that the fundamental limitations of the presently available empirical or semi-empirical approaches to glass processing can be overcome.
In the coming decade, it is therefore a major task to take the step towards ab initio exploitation of disordered materials through highly-adapted processing strategies. This requires pioneering work and in-depth conceptual developments which combine compositional design, structural evolution and the thermo-kinetics of material deposition into holistic tools. Only those would significantly contribute to solving some of the most urgent materials needs for glass applications in functional devices, be it in the form of thin films, particles or bulk materials.
The present project challenges todayâ€™s engineering concepts towards the conception of such tools. For that, melt deposition, isothermal deposition from liquid phases, and gas-phase deposition of non-crystalline materials will be treated - within the class of inorganic glasses - in a generalist approach, unified by the understanding that glass formation represents the only strict deviation from self-organization, and that, hence, the evolution of structural complexity in glassy materials can be tailored on any length-scale through adequate processing. Providing a topological scheme for the quantification and chemical tailoring of structural complexity, UTOPES will answer to the challenge of finding order in disorder, and will thus break the grounds for the third generation of glasses with properties beyond what is presently thought as the limits of physical engineering.

Work performed

In the first half of the project, our focus has been on the exploitation of the extremes of material deposition, in situ observation of deposition and transition kinetics, property design and examples-of-principle, and the setting-up of computational tools for parametrizing non-random structural statistics and intuitive visualization.
On these primary lines, we developed a new understanding of conventional and exotic glassy materials as being determined by the presence of short-range bonding and super-structural cohesion. We have developed tools which enable us to evaluate and connect these properties to macroscopic observations, in similarity to granular media.
We are now exploring alternative ways to obtain glasses, for example, through collapsing high-entropy crystals or by evaporating liquid solutions. Such approaches allow us to decouple processes of structure formation such as they occur during regular melt deposition. In this way, states of glass which are otherwise not achievable can be generated and, potentially, exploited for technical applications.

Final results

The primary objective of UTOPES is to conceive a scheme for ab initio engineering of non-crystalline materials. Through combining in-depth analyses of the evolution of structure during material deposition with process-tailoring and compositional optimization, UTOPES shall break the grounds for the third generation of glass technological exploitation. Referring to the project title, unification of concepts relates to â€“ within the class of inorganic glasses â€“ a material-independent understanding of structural evolution and dynamics towards a generalist scheme of glass deposition processes which is to cover melt deposition, isothermal deposition from liquid phases, and gas-phase deposition of non-crystalline materials. Topological design refers to the description and physical engineering of structural complexity and topological statistics.
During the project, four work packages are addresses,
1. Demonstrate, on the transition from refractory oxide glasses to anion-exchanged metalloids and reference metals, a generalist framework which crosses traditional borders between communities of materials engineering.
2. Obtain pioneering information on structure, elasticity and viscous compliance during structural evolution over a broad range of deposition situations. If successful, we will be providing the first such observations in a way which bridges the fundamental classes of metallic, ionic and covalent glasses, and we will produce as-to-yet unmatched states of glass in a technologically relevant process.
3. Provide a tool for process-specific compositional design and property predictions through assessing structural complexity, which overcomes the limitations of the presently oversimplified theories, but remains within a degree complexity to enable application to real-world engineering problems and real-world multi-component materials. Therefore, a refined model of intermediate-range topological statistics shall be provided on the basis of the noted mean-field approximations and their extension through graph theory as the first strict application of topological constraint theory to a structurally complex glass.
4. Produce examples of principle which demonstrate material properties beyond todayâ€™s limits of physical engineering in optical, electrical and mechanical performance of non-crystalline thin-film and bulk materials. While record performance is targeted in these examples, the key interest lies in the demonstration of property tailoring through pushing and ab initio optimizing the limits of processing.