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Chemical short-range order controls deformation pathways in a complex concentrated alloy
Angelo F. Andreoli, Gabriela B. Ribeiro, Guilherme C. Stumpf +12
Chemical short-range order (CSRO) is an intrinsic feature of complex concentrated alloys (CCAs), yet its influence on deformation mechanisms is controversial because of the inconcl…
Revealing the Hidden Third Dimension of Point Defects in Two-Dimensional MXenes
Grace Guinan, Michelle A. Smeaton, Brian C. Wyatt +6
Point defects govern many important functional properties of two-dimensional (2D) materials. However, resolving the three-dimensional (3D) arrangement of these defects in multi-lay…
Describe, Transform, Machine Learning: Feature Engineering for Grain Boundaries and Other Variable-Sized Atom Clusters
C. Braxton Owens, Nithin Mathew, Tyce W. Olaveson +5
Obtaining microscopic structure-property relationships for grain boundaries are challenging because of the complex atomic structures that underlie their behavior. This has led to r…
Band gap analysis and carrier localization in cation-disordered ZnGeN
Jacob J. Cordell, Garritt J. Tucker, Adele C. Tamboli +1
Cation site disorder provides a degree of freedom in the growth of ternary nitrides for tuning the technologically relevant properties of a material system. For example, the band g…
A Spectral Analysis Method for Automated Generation of Quantum-Accurate Interatomic Potentials
Aidan P. Thompson, Laura P. Swiler, Christian R. Trott +2
We present a new interatomic potential for solids and liquids called Spectral Neighbor Analysis Potential (SNAP). The SNAP potential has a very general form and uses machine-learni…