371 citations · 601 across the 20 of their papers we have counts for
20 papers
Can Coding Agents Reproduce Findings in Computational Materials Science?
Ziyang Huang, Yi Cao, Ali K. Shargh +15
Large language models are increasingly deployed as autonomous coding agents and have achieved remarkably strong performance on software engineering benchmarks. However, it is uncle…
Uncertainty-aware phase fraction prediction and active-learning-guided out-of-domain discovery of refractory multi-principal element alloys
A. K. Shargh, C. D. Stiles, J. A. El-Awady
Refractory multi-principal element alloys (RMPEAs) represent a novel class of alloys characterized by an extensive compositional design space and the potential for exceptional mech…
From Papers to Property Tables: A Priority-Based LLM Workflow for Materials Data Extraction
Koushik Rameshbabu, Jing Luo, Ali Shargh +2
Scientific data are widely dispersed across research articles and are often reported inconsistently across text, tables, and figures, making manual data extraction and aggregation…
AIMD-L: An automated laboratory for high-throughput characterization of structural materials for extreme environments
Todd C. Hufnagel, Pranav Addepalli, Anuruddha Bhattacharjee +14
Rapid developments in artificial intelligence and machine learning as applied to materials science are creating an urgent need for experimental data, which can be provided by high-…
Effect of ice nucleating proteins on the structure-property relationships of ice: A molecular dynamics study
A. K. Shargh, C. D. Stiles, J. A. El-Awady
Ice-nucleating proteins (INPs) are a unique class of biological macromolecules that catalyze the freezing of supercooled water far more efficiently than homogeneous nucleation. The…
Uncertainty-Aware Machine-Learning Framework for Predicting Dislocation Plasticity and Stress-Strain Response in FCC Alloys
Jing Luo, Yejun Gu, Yanfei Wang +2
Machine learning has significantly advanced the understanding and application of structural materials, with an increasing emphasis on integrating existing data and quantifying unce…
Temperature-dependent discovery of BCC refractory multi-principal element alloys: Integrating deep learning and CALPHAD calculations
A. K. Shargh, C. D. Stiles, J. A. El-Awady
Single-phase body-centered cubic (BCC) refractory multi-principal element alloys (RMPEAs) offer potential for developing alloys with exceptional strength. However, the compositiona…
Procedural Generation of Grain Orientations using the Wave Function Collapse Algorithm
G. Magny-Fokam, D. Madisetti, J. El-Awady
Statistics of grain sizes and orientations in metals correlate to the material's mechanical properties. Reproducing representative volume elements for further analysis of deformati…
Characteristics of Screw Dislocations Basal Slip in Titanium
Ali Rida, Satish I. Rao, Jaafar A. El-Awady
Plasticity in hexagonal close packed (HCP) metals and alloys such as Titanium (Ti) and Zirconium (Zr) is carried out by the motion of dislocations. Above room t…
Interaction of prismatic screw dislocations with the interface side face in Ti alloys
Ali Rida, Satish I. Rao, Jaafar A. El-Awady
Slip transmission across interfaces is of great significance in understanding the strength of Ti alloys for aerospace applications. Molecular statics (MS) and molecular…
Modeling the evolution of representative dislocation structures under high thermo-mechanical conditions during Additive Manufacturing of Alloys
Markus Sudmanns, Athanasios P. Iliopoulos, Andrew J. Birnbaum +2
Mesoscale simulations of discrete defects in metals provide an ideal framework to investigate the micro-scale mechanisms governing the plastic deformation under high thermal and me…
A Statistical Perspective for Predicting the Strength of Metals: Revisiting the Hall-Petch Relationship using Machine Learning
Yejun Gu, Christopher D. Stiles, Jaafar A. El-Awady
The mechanical properties of a material are intimately related to its microstructure. This is particularly important for predicting mechanical behavior of polycrystalline metals, w…
From molecular to multi-asperity contacts: how roughness bridges the friction scale gap
Lucas Frérot, Alexia Crespo, Jaafar A. El-Awady +3
While friction stems from the fundamental interactions between atoms at a contact interface, its best descriptions at the macroscopic scale remain phenomenological. The so called "…
The interplay of local chemistry and plasticity in controlling microstructure formation during laser powder bed fusion of metals
Markus Sudmanns, Andrew J. Birnbaum, Yejun Gu +4
Additive manufacturing (AM) of metallic components promises many advantages over conventional manufacturing processes through high design flexibility across multiple length scales…
The effect of local chemical ordering on dislocation activity in multi-principle element alloys: a three-dimensional discrete dislocation dynamics study
Markus Sudmanns, Jaafar A. El-Awady
The exceptional combination of strength and ductility in multi-component alloys is often attributed to the interaction of dislocations with the various solute atoms in the alloy. T…
Strain rate dependency of dislocation plasticity
Haidong Fan, Jaafar A. El-Awady, Qingyuan Wang +2
Dislocation slip is a general deformation mode and governs the strength of metals. Via discrete dislocation dynamics and molecular dynamics simulations, we investigate the strain r…
Alloy Design for Mechanical Properties: Conquering the Length Scales
Irene J. Beyerlein, Shuozhi Xu, Javier LLorca +3
Predicting the structural response of advanced multiphase alloys and understanding the underlying microscopic mechanisms that are responsible for it are two critically important ro…
Impact of Angular Deviation from Coincidence Site Lattice Grain Boundaries on Hydrogen Segregation and Diffusion in Alpha-iron
Mohamed H. Hamza, Mohamed A. Hendy, Tarek M. Hatem +1
Coincidence Site Lattice (CSL) grain boundaries (GBs) are believed to be low-energy, resistant to intergranular fracture, as well as to hydrogen embrittlement. Nevertheless, the be…
Quantifying the effect of hydrogen on dislocation dynamics: A three-dimensional discrete dislocation dynamics framework
Yejun Gu, Jaafar A. El-Awady
We present a new framework to quantify the effect of hydrogen on dislocations using large scale three-dimensional (3D) discrete dislocation dynamics (DDD) simulations. In this mode…
Anomalous Hardening in Magnesium Driven by a Size-Dependent Transition in Deformation Modes
Gi-Dong Sim, Gyuseok Kim, Steven Lavenstein +3
Magnesium (Mg) and its alloys hold great potential as an energy-saving structural material for automative, aerospace applications. However, the use of Mg alloys has been limited du…