204 citations · 739 across the 51 of their papers we have counts for
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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…
Zentropy Theory for Positive and Negative Thermal Expansions
Zi-Kui Liu, Yi Wang, Shun-Li Shang
It has been observed in both natural and man-made materials that volume sometimes decreases with increasing temperature. Though mechanistic understanding has been gained for some i…
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…