相关论文: Investigating microstructure-property relationship…
A simulation can stand its ground against experiment only if its prediction uncertainty is known. The unknown accuracy of interatomic potentials (IPs) is a major source of prediction uncertainty, severely limiting the use of large-scale…
Integrated computational materials engineering (ICME) has significantly enhanced the systemic analysis of the relationship between microstructure and material properties, paving the way for the development of high-performance materials.…
The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…
Predicting microporosity and permeability in clastic reservoirs is a challenge in reservoir quality assessment, especially in formations where direct measurements are difficult or expensive. These reservoir properties are fundamental in…
Nanoporous materials hold promise for diverse sustainable applications, yet their vast chemical space poses challenges for efficient design. Machine learning offers a compelling pathway to accelerate the exploration, but existing models…
An approach to the mechanical behaviour of textile composites at the scale of their constituting fibres, using an implicit finite element simulation code, is proposed in this chapter. The approach is based on efficient methods and…
Aleatoric uncertainties - irremovable variability in microstructure morphology, constituent behavior, and processing conditions - pose a major challenge to developing uncertainty-robust digital twins. We introduce the Variational Deep…
Properties of crystalline materials are closely linked to microstructure arising from the spatial arrangement, orientation, and phase of nanocrystals. Rapid characterization of crystalline microstructure can accelerate the identification of…
Materials property predictions have improved from advances in machine learning algorithms, delivering materials discoveries and novel insights through data-driven models of structure-property relationships. Nearly all available models rely…
Multiscale modelling is a new paradigm that has emerged in recent times to study the well-known problem of the process-structure-property relationship in the area of materials science and engineering. For obtaining the desired performance…
The capabilities of additive manufacturing have facilitated the design and production of mechanical metamaterials with diverse unit cell geometries. Establishing linkages between the vast design space of unit cells and their effective…
Computational experiments are exploited in finding a well-designed processing path to optimize material structures for desired properties. This requires understanding the interplay between the processing-(micro)structure-property linkages…
Prior to macroscopic yielding, most materials undergo a regime of plastic activity that cannot be resolved in conventional bulk deformation experiments. In this pre-yield, or micro-plastic regime, it is the initial three dimensional defect…
The heterogeneous micromechanical properties of biological tissues have profound implications across diverse medical and engineering domains. However, identifying full-field heterogeneous elastic properties of soft materials using…
A micromorphic computational homogenization framework has recently been developed to deal with materials showing long-range correlated interactions, i.e. displaying patterning modes. Typical examples of such materials are elastomeric…
Nanoindentation involves probing a hard diamond tip into a material, where the load and the displacement experienced by the tip is recorded continuously. This load-displacement data is a direct function of material's innate stress-strain…
Parameter inference and uncertainty quantification are important steps when relating mathematical models to real-world observations, and when estimating uncertainty in model predictions. However, methods for doing this can be…
Differential shrinkage in particulate quasi-brittle materials causes microcracking which reduces durability in these materials by increasing their mass transport properties. A hydro-mechanical three-dimensional periodic network approach was…
This paper presents an analytical study about the behavior of arbitrary shaped and sized non-cohesive two-dimensional granular materials. Several mechanical properties and relations are unraveled by connecting micro and macro scales in an…
The macroscopic properties of materials that we observe and exploit in engineering application result from complex interactions between physics at multiple length and time scales: electronic, atomistic, defects, domains etc. Multiscale…