Related papers: The Alloy Theoretic Automated Toolkit: A User Guid…
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,…
A number of new functionalities have been added to the Alloy Theoretic Automated Toolkit (ATAT) since it was last reviewed in this journal in 2002. ATAT can now handle multicomponent multisublattice alloy systems, nonconfigurational sources…
The statistical mechanical interpretation of algorithmic information theory (AIT, for short) was introduced and developed by our former works [K. Tadaki, Local Proceedings of CiE 2008, pp.425-434, 2008] and [K. Tadaki, Proceedings of…
AMDAT (Amorphous Molecular Dynamics Analysis Toolkit) is an open-source C++ toolkit for post-processing molecular dynamics trajectories, focused on high-performance static and dynamic analyses of amorphous, glassy, and polymer materials,…
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…
The emergence of data-driven computational materials science offers unprecedented opportunities to explore complex material landscapes, complementing experimental research with the discovery of novel compounds. To enable these developments,…
Agentic systems enable the intelligent use of research tooling, augmenting a researcher's ability to investigate and propose novel solutions to existing problems. Within Additive Manufacturing (AM), alloy selection and evaluation remains a…
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…
Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a ``virtual laboratory'', where materials could be designed from first-principles without relying on…
Melting properties are critical for designing novel materials, especially for discovering high-performance, high-melting refractory materials. Experimental measurements of these properties are extremely challenging due to their high melting…
Formal techniques have been shown to be useful in the development of correct software. But the level of expertise required of practitioners of these techniques prohibits their widespread adoption. Formal techniques need to be tailored to…
The statistical mechanical interpretation of algorithmic information theory (AIT, for short) was introduced and developed in our former work [K. Tadaki, Local Proceedings of CiE 2008, pp.425-434, 2008], where we introduced the notion of…
Alloy is a declarative modeling language that is well suited for verifying system designs. Alloy models are automatically analyzed using the Analyzer, a toolset that helps the user understand their system by displaying the consequences of…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
Machine learning-based interatomic potentials and force fields depend critically on accurate atomic structures, yet such data are scarce due to the limited availability of experimentally resolved crystals. Although atomic-resolution…
We present a temperature-dependent extension of the approximate electronic conductivity formula of Hindley and Mott that leverages time-averaged fluctuations of the electronic density of states obtained from ab initio molecular dynamics. By…
Accelerated destructive degradation test (ADDT) is a technique that is commonly used by industries to access material's long-term properties. In many applications, the accelerating variable is usually the temperature. In such cases, a…
This paper presents a framework for modeling, simulating, and checking properties of critical systems based on the Alloy language -- a declarative, first-order, relational logic with a built-in transitive closure operator. The paper…
The design of alloys is a multi-scale problem that requires a holistic approach that involves retrieving relevant knowledge, applying advanced computational methods, conducting experimental validations, and analyzing the results, a process…
Atomic probe tomography (APT), based on the work of Erwin Mueller, is able to generate three-dimensional chemical maps in atomic resolution. The required instruments for APT have evolved over the last 20 years from an experimental to an…