Related papers: The High-dimensional Phase Diagram and the Large C…
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…
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…
Large Language Models (LLMs) are general-purpose tools with wide-ranging applications, including in materials science. In this work, we introduce aLLoyM, a fine-tuned LLM specifically trained on alloy compositions, temperatures, and their…
During powder production, the pre-alloyed powder composition often deviates from the target composition leading to undesirable properties of additive manufacturing (AM) components. Therefore, we developed a method to perform high-throughput…
Constructing phase diagrams for multicomponent alloys requires extensive experimental measurements and is a time-consuming task. Here we investigate whether large language models (LLMs) can guide experimental planning for phase diagram…
Engineering alloys generally exhibit multi-phase microstructures. For simulating their microstructure evolution during solid-state phase transformation, CALPHAD-guided multi-phase-field models coupled with micro-mechanics have proven to be…
This paper compares two approaches for investigating the near-surface composition profile that results from surface segregation in the so-called Cantor alloy, an equi-molar alloy of CoCrFeMnNi. One approach consists of atomistic computer…
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…
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…
Accurate phase diagram prediction is crucial for understanding alloy thermodynamics and advancing materials design. While traditional CALPHAD methods are robust, they are resource-intensive and limited by experimentally assessed data. This…
Knowledge of phase diagrams is essential for material design as it helps in understanding microstructure evolution during processing. The determination of phase diagrams is thus one of the central tasks in materials science. When exploring…
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.…
High-entropy alloys (HEAs) have attracted increasing attention due to their unique structural and functional properties. In the study of HEAs, thermodynamic properties and phase stability play a crucial role, making phase diagram…
Single-phase body-centered cubic (BCC) refractory multi-principal element alloys (RMPEAs) offer potential for developing alloys with exceptional strength. However, the compositional design space is immense. Exhaustively mapping this space…
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…
High-Throughput materials discovery involves the rapid synthesis, measurement, and characterization of many different but structurally-related materials. A key problem in materials discovery, the phase map identification problem, involves…
Large Multimodal Models (LMMs) that process 3D data typically rely on heavy, pre-trained visual encoders to extract geometric features. While recent 2D LMMs have begun to eliminate such encoders for efficiency and scalability, extending…
Phase equilibria in the Al-Ti-Nb-Zr-Ta refractory complex concentrated alloy system were investigated using a high throughput experimental approach. A pseudo-ternary section of the quinary compositional space was prepared by a honeycomb…
Computer System Architecture serves as a crucial bridge between software applications and the underlying hardware, encompassing components like compilers, CPUs, coprocessors, and RTL designs. Its development, from early mainframes to modern…
Polymer-derived ceramics combine the thermal stability of ceramics with the versatile properties of carbon domains, but modeling their atomic-scale evolution during processing remains elusive due to the limitations of traditional…