88 citations · 305 across the 22 of their papers we have counts for
22 papers
Interpretable Material Spatial Intelligence for Discovery of Governing Microstructural Features
Mathieu Calvat, Gregory Sparks, Dhruv Anjaria +9
Many material systems exhibit complex spatial and temporal interactions across multiple length scales and modalities that govern macroscopic behavior. Although Machine Learning (ML…
Thermodynamic Modeling of Pure Elements from 0 K with Uncertainty Quantification using PyCalphad and ESPEI
Alexander Richter, Abdulmonem Obaied, Irina Roslyakova +3
Thermodynamic modeling of pure elements is the foundation of the CALPHAD modeling of engineering materials. Recently, multiple physics-based models have been proposed to describe G…
Thermodynamic modeling of binaries in Cr-Fe-Mo-Nb-Ni supported by first-principles calculations
Hui Sun, Shun-Li Shang, Shuang Lin +3
Thermodynamic descriptions of all binaries within the Cr-Fe-Mo-Nb-Ni system have been complied and, where necessary, remodeled. Notably, the Cr-Fe and Fe-Mo systems have been remod…
Effect of Anisotropic Peierls Barrier on the Evolution of Discrete Dislocation Networks in Ni
John D. Shimanek, Darshan Bamney, Laurent Capolungo +2
Over low and intermediate strain rates, plasticity in face centered cubic (FCC) metals is governed by the glide of dislocations, which manifest as complex networks that evolve with…
Circumventing cracking in grading 316L stainless steel to Monel400 through compositional modifications
Zhening Yang, Alexander Richter, Hui Sun +2
In joining Fe-alloys and Cu-containing alloys to access the high strength of steels and corrosion resistance of Cu-alloy, cracking is widely observed due to the significant Cu micr…
Investigation of ideal shear strength of dilute binary and ternary Ni-based alloys using first-principles calculations, CALPHAD modeling and correlation analysis
Shuang Lin, Shun-Li Shang, John D. Shimanek +3
In the present work, the ideal shear strength (τ_is) of dilute Ni34XZ ternary alloys (X or Z = Al, Co, Cr, Fe, Mn, Mo, Nb, Si, Ti) are predicted by first-principles calculations ba…
MaterialsMap: A CALPHAD-Based Tool to Design Composition Pathways through feasibility map for Desired Dissimilar Materials, demonstrated with RSW Joining of Ag-Al-Cu
Hui Sun, Bo Pan, Zhening Yang +6
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…
nimCSO: A Nim package for Compositional Space Optimization
Adam M. Krajewski, Arindam Debnath, Wesley F. Reinhart +2
nimCSO is a high-performance tool implementing several methods for selecting components (data dimensions) in compositional datasets, which optimize the data availability and densit…
Temperature-dependent thermodynamic properties of CrNbO4 and CrTaO4 by first-principles calculations
Shuang Lin, Shun-Li Shang, Allison M. Beese +1
In the present work, the density functional theory (DFT) in the generalized-gradient approximation developed by Perdew, Burke, and Ernzerhof (PBE) +U method, i.e., PBE+U, was emplo…
Effects of Misorientation on Single Crystal Plasticity by Finite Element Methods
John D. Shimanek, Zi-Kui Liu, Allison M. Beese
The crystal plasticity finite element method (CPFEM) is a widely used technique for resolving macroscopic stress and strain onto the physically relevant length scales of grains and…
An image-based transfer learning approach for using in situ processing data to predict laser powder bed fusion additively manufactured Ti-6Al-4V mechanical properties
Qixiang Luo, John D. Shimanek, Timothy W. Simpson +1
The mitigation of material defects from additive manufacturing (AM) processes is critical to reliability in their fabricated parts and is enabled by modeling the complex relations…
Efficient Generation of Grids and Traversal Graphs in Compositional Spaces towards Exploration and Path Planning
Adam M. Krajewski, Allison M. Beese, Wesley F. Reinhart +1
Many disciplines of science and engineering deal with problems related to compositions, ranging from chemical compositions in materials science to portfolio compositions in economi…
Additively manufactured Ni-20Cr to V functionally graded material: computational predictions and experimental verification of phase formations
Beril Tonyali, Hui Sun, Brandon Bocklund +5
A database for the Cr-Ni-V system was constructed by modeling the binary Cr-V and ternary Cr-Ni-V systems using the CALPHAD approach aided by density functional theory (DFT)-based…
Comparing Forward and Inverse Design Paradigms: A Case Study on Refractory High-Entropy Alloys
Arindam Debnath, Lavanya Raman, Wenjie Li +7
The rapid design of advanced materials is a topic of great scientific interest. The conventional, ``forward'' paradigm of materials design involves evaluating multiple candidates t…
Design methodology for functionally graded materials: framework for considering cracking
Zhening Yang, Hui Sun, Zi-Kui Liu +1
In functionally graded materials (FGMs) fabricated using directed energy deposition (DED) additive manufacturing (AM), cracks may form due to interdendritic stress during solidific…
Thermodynamic modeling with uncertainty quantification in the Nb-Ni system using the upgraded PyCalphad and ESPEI
Hui Sun, Shun-Li Shang, Rushi Gong +3
The Nb-Ni system has been remodeled with uncertainty quantification (UQ) by using the presently upgraded software tools of PyCalphad and ESPEI that contain the new capability to mo…
Generative deep learning as a tool for inverse design of high-entropy refractory alloys
Arindam Debnath, Adam M. Krajewski, Hui Sun +9
Generative deep learning is powering a wave of new innovations in materials design. In this article, we discuss the basic operating principles of these methods and their advantages…
Insight into Ideal Shear Strength of Ni-based Dilute Alloys using First-Principles Calculations and Correlational Analysis
John D. Shimanek, Shun-Li Shang, Allison M. Beese +1
The present work examines the effect of alloying elements (denoted X) on the ideal shear strength for 26 dilute Ni-based alloys, NiX, as determined by first-principles calcu…
DFTTK: Density Functional Theory ToolKit for High-throughput Lattice Dynamics Calculations
Yi Wang, Mingqing Liao, Brandon J. Bocklund +6
In this work, we present a software package in Python for high-throughput first-principles calculations of thermodynamic properties at finite temperatures, which we refer to as DFT…
Tensile behavior of stainless steel 304L to Ni-20Cr functionally graded material: experimental characterization and computational simulations
Lourdes D. Bobbio, Brandon Bocklund, Zi-Kui Liu +1
This study presents experimental and computational analyses of the phase composition and mechanical behavior of a functionally graded material (FGM) grading from 100 vol% 304L stai…
Predictive Crystal Plasticity Modeling of Single Crystal Nickel Based on First-Principles Calculations
John D. Shimanek, Shipin Qin, Shun-Li Shang +2
To reduce reliance on experimental fitting data within the crystal plasticity finite element method (CPFEM), an approached is proposed that integrates first-principles calculations…
Scheil-Gulliver simulations for the design of functionally graded alloys by additive manufacturing using pycalphad
Brandon Bocklund, Lourdes D. Bobbio, Richard A. Otis +2
Additive manufacturing (AM), through directed energy deposition, supports planned composition changes between locations within a single component, allowing for functionally graded…