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The conflict between stiffness and toughness is a fundamental problem in engineering materials design. However, the systematic discovery of microstructured composites with optimal stiffness-toughness trade-offs has never been demonstrated,…
We describe a set of techniques for performing large scale ab initio calculations using multigrid accelerations and a real-space grid as a basis. The multigrid methods provide effective convergence acceleration and preconditioning on all…
We present a guide for the design and fabrication of a CMOS-compatible metamaterial microstructure as an absorber of visible light with exceptionally high absorption efficiency (~ 98%), for wavelengths 400nm-700nm. The structural parameters…
The presence of macrozones (or micro-textured regions) in Ti-6Al-4V (Ti64) was shown to be a potential cause to the onset of cold dwell fatigue which reduces fatigue life significantly. Past research has demonstrated the potential of using…
Microstructured materials, such as architected metamaterials and phononic crystals, exhibit complex wave propagation phenomena due to their internal structure. While full-scale numerical simulations can capture these effects, they are…
Mechanistic microstructure-informed constitutive models for the mechanical response of polycrystals are a cornerstone of computational materials science. However, as these models become increasingly more complex - often involving coupled…
An additive manufacturing (AM) process, like laser powder bed fusion, allows for the fabrication of objects by spreading and melting powder in layers until a freeform part shape is created. In order to improve the properties of the material…
In additive manufacturing, the fabrication sequence has a large influence on the quality of manufactured components. While planning of the fabrication sequence is typically performed after the component has been designed, recent…
Microsegregation-free microstructures can form by solidifying at velocities beyond the absolute stability limit ($V_{\text{abs}}$), where solute partitioning is suppressed by a stable, planar solid-liquid interface. Producing such…
Dielectric structures composed of many inclusions that manipulate light in ways the bulk materials cannot are commonly seen in the field of metamaterials. In these structures, each inclusion depends on a set of parameters such as location…
Efficient and accurate extraction of microstructures in micrographs of materials is essential in process optimization and the exploration of structure-property relationships. Deep learning-based image segmentation techniques that rely on…
Half-Heusler phases have gained recently much interest as thermoelectric materials. Screening of possible systems was performed by ab-initio simulation using VASP-software. The energy-versus-Volume (E(V)) curves were calculated and…
Machine learning has emerged as a potent computational tool for expediting research and development in solid oxide fuel cell electrodes. The effective application of machine learning for performance prediction requires transforming…
A diffuse-interface model for microstructure with an arbitrary number of components and phases was developed from basic thermodynamic and kinetic principles and formalized within a variational framework. The model includes a composition…
A precise domain triangulation is recognized as indispensable for the accurate numerical approximation of differential operators within collocation methods, leading to a substantial reduction in discretization errors. An efficient finite…
Micromechanical constitutive parameters are important for many engineering materials, typically in microelectronic applications and material design. Their accurate identification poses a three-fold experimental challenge: (i) deformation of…
Many additive manufacturing (AM) technologies rely on powder feedstock, which is fused to form the final part either by melting or by chemical binding with subsequent sintering. In both cases, process stability and resulting part quality…
We present a simple set of data structures, and a collection of methods for constructing and updating the structures, designed to support the use of cohesive elements in simulations of fracture and fragmentation. Initially all interior…
Due to their remarkable mechanical and chemical properties, Ti-Al based materials are attracting considerable interest in numerous fields of engineering, such as automotive, aerospace, and defense. With their low density, high strength, and…
Thin films are ubiquitous in modern technology and highly useful in materials discovery and design. For achieving optimal extrinsic properties their microstructure needs to be controlled in a multi-parameter space, which usually requires a…