Related papers: Uncertainty Quantification and Composition Optimiz…
Calculation of phase diagrams is one of the fundamental tools in alloy design---more specifically under the framework of Integrated Computational Materials Engineering. Uncertainty quantification of phase diagrams is the first step required…
The design of next-generation alloys through the Integrated Computational Materials Engineering (ICME) approach relies on multi-scale computer simulations to provide thermodynamic properties when experiments are difficult to conduct.…
Designing complex concentrated alloys (CCA), also known as high entropy alloys (HEA), requires reliable and accessible thermodynamic predictions due to vast space of possible compositions. Numerous semiempirical parameters have been…
Designing alloys for additive manufacturing (AM) presents significant opportunities. Still, the chemical composition and processing conditions required for printability (ie., their suitability for fabrication via AM) are challenging to…
Phase fractions, compositions and energies of the stable phases as a function of macroscopic composition, temperature, and pressure (X-T-P) are the principle correlations needed for the design of new materials and improvement of existing…
Exploiting Chemical Short-Range Order (CSRO) is a promising avenue for manipulating the properties of alloys. However, existing modeling frameworks are not sufficient to predict CSRO in multicomponent alloys (>3 components) in an efficient…
Assembly of dissimilar metals can be achieved by different methods, for example, casting, welding, and additive manufacturing (AM). However, undesired phases formed in liquid-phase assembling processes due to solute segregation during…
In additive manufacturing, the optimal processing conditions need to be determined to fabricate porosity-free parts. For this purpose, the design space for an arbitrary alloy needs to be scoped and analyzed to identify the areas of defects…
The CALPHAD system of fundamental phase-level databases, now known as the Materials Genome, has enabled a mature technology of computational materials design and qualification that has already met the acceleration goals of the national…
Refractory multi-principal element alloys (RMPEAs) represent a novel class of alloys characterized by an extensive compositional design space and the potential for exceptional mechanical performance under extreme conditions. While accurate…
In CALPHAD-type thermodynamic databases, nonstoichiometric compounds are typically described by sublattice models where the sublattice site fractions represent the occupation probability of different atomic, ionic or defect species on…
When alloy systems comprise more than three elements, the visualization of the entire phase space becomes not only daunting but is also accompanied by a data surge. Addressing this complexity, we delve into the FeNiCrMn alloy system and…
We aim to investigate relationships between select processing parameters or inputs (composition, temperature, annealing time) and two structural parameters, specifically, the mean radius and volume fraction of the Fe$_3$Si nanocrystals. To…
Compositionally graded alloys (CGAs) are often proposed for use in structural components where the combination of two or more alloys within a single part can yield substantial enhancement in performance and functionality. For these…
ICME approaches provide decision support for materials design by establishing quantitative process-structure-property relations. Confidence in the decision support, however, must be achieved by establishing uncertainty bounds in ICME model…
High-throughput methods enable accelerated discovery of novel materials in complex systems such as high-entropy alloys, which exhibit intricate phase stability across vast compositional spaces. Computational approaches, including Density…
During the past decade, metal additive manufacturing (MAM) has experienced significant developments and gained much attention due to its ability to fabricate complex parts, manufacture products with functionally graded materials, minimize…
High Entropy Alloys (HEAs), Multi-principal Component Alloys (MCA), or Compositionally Complex Alloys (CCAs) are alloys that contain multiple principal alloying elements. While many HEAs have been shown to have unique properties, their…
Alloy discovery is constrained by vast compositional spaces, competing objectives, and prohibitive experimental costs. Although simulations and machine learning have each accelerated parts of this process, unifying scientific knowledge,…
Chemical short-range order (SRO) provides new opportunities for tuning alloy properties, but conventional computational thermodynamics frameworks such as CALPHAD, based on Bragg-Williams mean-field approximations, cannot properly describe…