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20 papers
SimplySQS: An Automated and Reproducible Workflow for Special Quasirandom Structure Generation with ATAT
Miroslav Lebeda, Jan Drahokoupil, Petr Vlčák +2
The special quasirandom structure (SQS) method is widely used for modeling disordered materials under periodic boundary conditions, with the ATAT mcsqs module being one of the most…
A Nonlocal Orientation Field Phase-Field Model for Misorientation- and Inclination- Dependent Grain Boundaries
Xiao Han, Axel van de Walle
We propose to incorporate grain boundary (GB) anisotropy in phase-field modeling by extending the standard partial differential equations formulation to include a nonlocal function…
Pilot-waves and copilot-particles: A nonstochastic approach to objective wavefunction collapse
Axel van de Walle
We seek an extension to Schrodinger's equation that incorporates the macroscopic measurement-induced wavefunction collapse phenomenon. We find that a suitable hybrid between two le…
Computational Study of Density Fluctuation-Induced Shear Bands Formation in Bulk Metallic Glasses
Siya Zhu, Hagen Eckert, Stefano Curtarolo +2
Seemingly identical Bulk Metallic Glasses (BMG) often exhibit strikingly different mechanical properties despite having the same composition and fictive temperature. A postulated m…
Rapid screening of high-throughput ground state predictions
Sayan Samanta, Axel Van de Walle
High-through computational thermodynamic approaches are becoming an increasingly popular tool to uncover novel compounds. However, traditional methods tend to be limited to stabili…
A simple local expression for the prefactor in transition state theory
Sara Kadkhodaei, Axel van de Walle
We present a simple and accurate computational technique to determine the frequency prefactor in harmonic transition state theory without necessitating full phonon density of state…