From the 1 of 7 linked papers with an AI index.
2 citations · 2 across the 3 of their papers we have counts for
7 papers
Magnetic Contributions to Phase Stability in the Co-Ni Binary: A First-Principles CALPHAD Study
Prajna Jalagam, Zhigang Wu, John Lawson +1
The paper introduces a simple ab‑initio method to calculate magnetic contributions to alloy free energies and validates it on the Co‑Ni binary, accurately reproducing FCC‑HCP phase…
SimplySQS: An Automated and Reproducible Workflow for Special Quasirandom Structure Generation with ATAT
Miroslav Lebeda, Jan Drahokoupil, Petr VlÄák +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…
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…
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…
Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit
Axel van de Walle
A number of new functionalities have been added to the Alloy Theoretic Automated Toolkit (ATAT) since it was last reviewed in this journal in 2002. ATAT can now handle multicompone…
Density Functional Theory ToolKit (DFTTK) to Automate First-Principles Thermodynamics via the Quasiharmonic Approximation
Nigel Lee En Hew, Luke Allen Myers, Axel van de Walle +2
The Helmholtz energy is a key thermodynamic quantity representing available energy to do work at a constant temperature and volume. Despite a well-established methodology from firs…