Monte-Carlo simulations with an ML potential demonstrate that coherency strain removes the Ag-Cu miscibility gap in Ag_xCu_{1-x}GaSe2, producing complete mixing.
Visualization and Analysis of Atomistic Simulation Data with
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UNVERDICTED 8representative citing papers
Nexus-CAT applies percolation theory via cluster analysis to simulation trajectories, revealing a percolation transition before crystallization in amorphous silicon.
A ResNet-18 model trained via transfer learning on simulated diffraction patterns extracts a disorder parameter as a quantitative structural short-range order descriptor for amorphous Cu-Zr systems and grain boundaries.
Molecular dynamics of a ramp-shoulder fluid shows water-like anomalies arising from cooperative radial restructuring and amorphous radial frustration rather than shell competition alone.
Layered ordering of Br and I anions in CsPbBrxI3-x perovskites induces strongly anisotropic defect diffusion, with ready migration along layers and strongly suppressed diffusion across layers due to strain, octahedral tilting, and local bonding preferences.
Simulations of 710 MeV Bi ions on 10-100 nm SiC films show the hillock-to-crater transition temperature rises with thickness and approaches 1534 K for bulk surfaces.
Ru co-alloying in Ni/Al multilayers increases reaction velocity but induces a composition-dependent fcc-to-hcp phase transition in the as-deposited state, confirmed by experiments and molecular dynamics simulations.
Molecular dynamics simulations show that higher densities of extended defects in 3C-SiC reduce average elastic moduli by up to 6% with the Vashishta potential and 4% with ABOP.
citing papers explorer
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Chemo-mechanical coupling stabilizes mixed $\mathrm{Ag}_{x}\mathrm{Cu}_{1-x}\mathrm{GaSe}_{2}$ solar-cell absorbers: Insights from Monte-Carlo simulations assisted by ab initio informed machine-learning potentials
Monte-Carlo simulations with an ML potential demonstrate that coherency strain removes the Ag-Cu miscibility gap in Ag_xCu_{1-x}GaSe2, producing complete mixing.
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Nexus-CAT: A Computational Framework to Define Long-Range Structural Descriptors in Glassy Materials from Percolation Theory
Nexus-CAT applies percolation theory via cluster analysis to simulation trajectories, revealing a percolation transition before crystallization in amorphous silicon.
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Extraction of a structural short-range order descriptor from nanobeam electron diffraction patterns using a transfer learning approach
A ResNet-18 model trained via transfer learning on simulated diffraction patterns extracts a disorder parameter as a quantitative structural short-range order descriptor for amorphous Cu-Zr systems and grain boundaries.
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Amorphous Radial Frustration and Water-Like Anomalies in a Ramp-Shoulder Fluid
Molecular dynamics of a ramp-shoulder fluid shows water-like anomalies arising from cooperative radial restructuring and amorphous radial frustration rather than shell competition alone.
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Anisotropic Defect Diffusion in Layered CsPbBr$_\mathrm{x}$I$_\mathrm{3-x}$ Perovskites
Layered ordering of Br and I anions in CsPbBrxI3-x perovskites induces strongly anisotropic defect diffusion, with ready migration along layers and strongly suppressed diffusion across layers due to strain, octahedral tilting, and local bonding preferences.
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Swift heavy ion track formation in SiC films under high-temperature irradiation
Simulations of 710 MeV Bi ions on 10-100 nm SiC films show the hillock-to-crater transition temperature rises with thickness and approaches 1534 K for bulk surfaces.
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Ru Alloying in Ni/Al Reactive Multilayers: Experimental Observations and Molecular Dynamics Simulations
Ru co-alloying in Ni/Al multilayers increases reaction velocity but induces a composition-dependent fcc-to-hcp phase transition in the as-deposited state, confirmed by experiments and molecular dynamics simulations.
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Molecular dynamics simulation study of mechanical properties of 3C-SiC with extended defects
Molecular dynamics simulations show that higher densities of extended defects in 3C-SiC reduce average elastic moduli by up to 6% with the Vashishta potential and 4% with ABOP.