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The Automatic-Flow ( AFLOW ) standard for the high-throughput construction of materials science electronic structure databases is described. Electronic structure calculations of solid state materials depend on a large number of parameters…
This paper presents a modeling effort to explore the underlying physics of temperature evolution during additive friction stir deposition (AFSD) by a human-AI teaming approach. AFSD is an emerging solid-state additive manufacturing…
A support structure is required to successfully create structural parts in the powder bed fusion process for additive manufacturing. In this study, we present the topology optimization of a support structure that improves the heat…
We present an atomic cluster expansion (ACE) for carbon that improves over available classical and machine learning potentials. The ACE is parameterized from an exhaustive set of important carbon structures at extended volume and energy…
Density functional theory (DFT)-based simulations of materials have first-principles accuracy, but are very computationally expensive. For simulating various properties of multi-component alloys, the cluster expansion (CE) technique has…
Non-equilibrium molecular dynamics (NEMD) techniques are widely used for investigating lattice thermal conductivity. Recently, machine learning force fields (MLFFs) have emerged as a promising approach to enhance the precision in NEMD…
The expansion of programmatically-accessible materials data has cultivated opportunities for data-driven approaches. Highly-automated frameworks like AFLOW not only manage the generation, storage, and dissemination of materials data, but…
In this paper, we propose an MPC-based precision cooling strategy (PCS) for energy efficient thermal management of automotive air conditioning (A/C) system. The proposed PCS is able to provide precise tracking of the time-varying cooling…
Ensuring the reliability of power electronic converters is a matter of great importance, and data-driven condition monitoring techniques are cementing themselves as an important tool for this purpose. However, translating methods that work…
equilibrium-c (eqc) is a program for computing the composition of gas mixtures in chemical equilibrium. In typical usage, the program is given a known thermodynamic state, such as fixed temperature and pressure, as well as an initial…
Computational modeling of the melt pool dynamics in laser-based powder bed fusion metal additive manufacturing (PBF-LB/M) promises to shed light on fundamental mechanisms of defect generation. These processes are accompanied by rapid…
We present an implementation of the adaptively compressed exchange (ACE) operator in the LAPW formalism. ACE is a low-rank representation of the Fock exchange that avoids any loss of precision for the total energy. Our study shows that this…
A novel phenomenological framework for an efficient estimation of the thermo-electric properties at room temperature and elevated temperatures of body-centered cubic (BCC) transition metal concentrated alloys is proposed in this work. The…
The prediction of crystal properties is essential for understanding structure-property relationships and accelerating the discovery of functional materials. However, conventional approaches relying on experimental measurements or density…
This three section report can be regarded as an extended appendix to (Bueler, Brown, and Lingle 2006). First we give the detailed construction of an exact solution to a standard continuum model of a cold, shallow, and thermocoupled ice…
Additive manufacturing (AM) techniques hold promise but face significant challenges in process planning and optimization. The large temporal and spatial variations in temperature that can occur in layer-wise AM lead to thermal excursions,…
A methodology is presented for estimating average values for the temperature and the frictional traction over a tool-workpiece interface using measured values of force and torque applied to the tool. The approach was developed specifically…
The Fock exchange operator plays a central role in modern quantum chemistry. The large computational cost associated with the Fock exchange operator hinders Hartree-Fock calculations and Kohn-Sham density functional theory calculations with…
Thorough characterization of the thermo-mechanical properties of materials requires difficult and time-consuming experiments. This severely limits the availability of data and it is one of the main obstacles for the development of effective…
The Combustion Toolbox (CT) is a newly developed open-source thermochemical code designed to solve problems involving chemical equilibrium for both gas- and condensed-phase species. The kernel of the code is based on the theoretical…