相关论文: Looking for Design in Materials Design
Properties of engineering materials are generally influenced by defects such as point defects (vacancies, interstitials, substitutional defects), line defects (dislocations), planar defects (grain boundaries, free surfaces/nanostructures,…
Materials informatics, data-enabled investigation, is a "fourth paradigm" in materials science research after the conventional empirical approach, theoretical science, and computational research. Materials informatics has two essential…
Designing functional materials requires a deep search through multidimensional spaces for system parameters that yield desirable material properties. For cases where conventional parameter sweeps or trial-and-error sampling are impractical,…
More than a speculative technology, quantum computing seems to challenge our most basic intuitions about how the physical world should behave. In this thesis I show that, while some intuitions from classical computer science must be…
We give a brief account of the current limitations and possibilities in the field of computational simulation of materials. We then focus on the effect that the emergence of machine learning interatomic potentials is having on the field and…
Materials design and development typically takes several decades from the initial discovery to commercialization with the traditional trial and error development approach. With the accumulation of data from both experimental and…
Quantum mechanics---the theory describing the fundamental workings of nature---is famously counterintuitive: it predicts that a particle can be in two places at the same time, and that two remote particles can be inextricably and…
In materials science and engineering, one is typically searching for materials that exhibit exceptional performance for a certain function, and the number of these materials is extremely small. Thus, statistically speaking, we are…
Traditional design cycles for new materials and assemblies have two fundamental drawbacks. The underlying physical relationships are often too complex to be precisely calculated and described. Aside from that, many unknown uncertainties,…
Most physics theories are deterministic, with the notable exception of quantum mechanics which, however, comes plagued by the so-called measurement problem. This state of affairs might well be due to the inability of standard mathematics to…
Quantum theory is incredibly successful, explaining the microscopic world with great accuracy, from the behaviour of subatomic particles to chemical reactions to solid-state electronics. There is not a single experimental finding…
The rather unintuitive nature of quantum theory has led numerous people to develop sets of (physically motivated) principles that can be used to derive quantum mechanics from the ground up, in order to better understand where the structure…
According to mathematical constructivism, a mathematical object can exist only if there is a way to compute (or "construct") it; so, what is non-computable is non-constructive. In the example of the quantum model, whose Fock states are…
Inverse design represents a paradigm shift in the development of nanophotonic devices, where optimal geometries and materials are discovered by an algorithm rather than symmetry considerations or intuition. Here we present a very general…
Physical representations of data offer physical and spatial ways of looking at, navigating, and interacting with data. While digital fabrication has facilitated the creation of objects with data-driven geometry, rendering data as a…
The primary resource for quantum computation is Hilbert-space dimension. Whereas Hilbert space itself is an abstract construction, the number of dimensions available to a system is a physical quantity that requires physical resources.…
Reversibility is a key issue in the interface between computation and physics, and of growing importance as miniaturization progresses towards its physical limits. Most foundational work on reversible computing to date has focussed on…
Excellent computer simulations are done for a purpose. The most valid purposes are to explore uncharted territory, to resolve a well-posed scientific or technical question, or to make a design choice. Stand-alone modeling can serve the…
Design research is important for understanding and interrogating how emerging technologies shape human experience. However, design research with Machine Learning (ML) is relatively underdeveloped. Crucially, designers have not found a grasp…
The quantum world is fascinating. It presents a description of nature that defies our most rooted concepts about what reality is. For example, quantum objects possess \lq\lq spooky\rq\rq\ properties that allow them to be in multiple places…