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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…
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…
A Tetrahedron-tiling Method for Crystal Structure Prediction
Qi-Jun Hong, Joseph Yasi, Axel van de Walle
Reliable and robust methods of predicting the crystal structure of a compound, based only on its chemical composition, is crucial to the study of materials and their applications.…
Free energy calculation of mechanically unstable but dynamically stabilized bcc titanium
Sara Kadkhodaei, Qi-Jun Hong, Axel van de Walle
The phase diagram of numerous materials of technological importance features high-symmetry high-temperature phases that exhibit phonon instabilities. Leading examples include shape…
Ab initio calculation of anisotropic interfacial excess free energies
Axel van de Walle, Chirranjeevi Balaji Gopal, Steve Demers +5
We describe a simple method to determine, from ab initio calculations, the complete orientation-dependence of interfacial free energies in solid-state crystalline systems. We illus…
First Principles Phase Diagram Calculations for the Octahedral-Interstitial System ,
Benjamin P. Burton, Axel van de Walle
First principles based phase diagram calculations were performed for the hexagonal closest packed octahedral-interstitial solid solution system αHf[ ]_{1-X}O_{X}$; [ ]=…
Interatomic potentials for mixed oxide (MOX) nuclear fuels
Pratyush Tiwary, Axel van de Walle, Byoungseon Jeon +1
We extend our recently developed interatomic potentials for UO_{2} to the mixed oxide fuel system (U,Pu,Np)O_{2}. We do so by fitting against an extensive database of ab initio res…
Ab Initio Construction of Interatomic Potentials for Uranium Dioxide Across all Interatomic Distances
Pratyush Tiwary, Axel van de Walle, Niels Grønbech-Jensen
We provide a methodology for generating interatomic potentials for use in classical molecular dynamics simulations of atomistic phenomena occurring at energy scales ranging from la…
First-principles study of ternary fcc solution phases from special quasirandom structures
Dongwon Shin, Axel van de Walle, Yi Wang +1
In the present work, ternary Special Quasirandom Structures (SQSs) for a fcc solid solution phase are generated at different compositions, and $x_A=\tfra…
Thermodynamic properties of binary HCP solution phases from special quasirandom structures
Dongwon Shin, Raymundo Arróyave, Zi-Kui Liu +1
Three different special quasirandom structures (SQS) of the substitutional hcp binary random solutions (, 0.5, and 0.75) are presented. These structures are ab…
Atomic-scale structure of the SrTiO3(001)-c(6x2) reconstruction: Experiments and first-principles calculations
C. H. Lanier, A. van de Walle, N. Erdman +7
The c(6x2) is a reconstruction of the SrTiO3(001) surface that is formed between 1050-1100oC in oxidizing annealing conditions. This work proposes a model for the atomic structure…