Imagen de Portada

Monte Carlo Simulations of Crystal Defects in Open Ensembles

Fuente: arXiv

Guardado en:

Detalles Bibliográficos
Autores principales:	Walsh, Flynn, Sadigh, Babak, McKeown, Joseph T., Frolov, Timofey
Formato:	Preprint
Publicado:	2025
Materias:	Materials Science
Acceso en línea:	Acceder al recurso
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

Grand canonical generative diffusion model for crystalline phases and grain boundaries
por: Lei, Bo, et al.
Publicado: (2024)

Quantifying and Visualizing the Microscopic Degrees of Freedom of Grain Boundaries in the Wigner-Seitz Cell of the Displacement-Shift-Complete Lattice
por: Winter, Ian S., et al.
Publicado: (2025)

Quasi-aperiodic grain boundary phases of Σ5 tilt grain boundaries in refractory metals
por: Chen, Enze, et al.
Publicado: (2025)

Harnessing On-Machine Metrology Data for Prints with a Surrogate Model for Laser Powder Directed Energy Deposition
por: Juhasz, Michael, et al.
Publicado: (2024)

Accelerate Microstructure Evolution Simulation Using Graph Neural Networks with Adaptive Spatiotemporal Resolution
por: Fan, Shaoxun, et al.
Publicado: (2023)

Microstructure evolution during rapid solidification of hypoeutectic Al-Ag alloys near absolute stability
por: Rodgers, Brian, et al.
Publicado: (2026)

Topological grain boundary segregation transitions
por: Devulapalli, Vivek, et al.
Publicado: (2024)

Direct Exfoliation of Nanoribbons from Bulk van der Waals Crystals
por: Saunders, Ashley P., et al.
Publicado: (2024)

Grand canonically optimized grain boundary phases in hexagonal close-packed titanium
por: Chen, Enze, et al.
Publicado: (2024)

Efficient method for calculation of low-temperature phase boundaries
por: Svensson, Lucas, et al.
Publicado: (2026)

Ice phase classification made easy with score-based denoising
por: Sun, Hong, et al.
Publicado: (2024)

God's Babies
por: McKeown, John
Publicado: (2018)

A probabilistic framework for crystal structure denoising, phase classification, and order parameters
por: Kwon, Hyuna, et al.
Publicado: (2025)

Equivalence of charged and neutral density functional formulations for correcting the many-body self-interaction of polarons
por: Falletta, Stefano, et al.
Publicado: (2025)

Ductility and Brittle Fracture of Tungsten by Disconnection Pile-up on Twin Boundaries
por: Hussein, Omar, et al.
Publicado: (2026)

Dynamic Vacancy Levels in CsPbCl3 Obey Equilibrium Defect Thermodynamics
por: Mosquera-Lois, Irea, et al.
Publicado: (2025)

Ground-State Structure Search of Defective High-Entropy Alloys Using Machine-Learning Potentials and Monte Carlo Sampling
por: Zhu, Siya, et al.
Publicado: (2026)

Model-free quantification of completeness, uncertainties, and outliers in atomistic machine learning using information theory
por: Schwalbe-Koda, Daniel, et al.
Publicado: (2024)

Multi-fidelity Machine Learning Interatomic Potentials for Charged Point Defects
por: Wang, Xinwei, et al.
Publicado: (2026)

SMC-X: A Distributed Scalable Monte Carlo Simulation Method for Chemically Complex Alloys
por: Liu, Xianglin, et al.
Publicado: (2025)

Towards Computational Microscope of Chemical Order-Disorder via ML-Accelerated Monte Carlo Simulation
por: Zhou, Fanli, et al.
Publicado: (2026)

ETHER: An Efficient Tool for Monte Carlo Simulations of Magnetic Systems
por: Sharma, Mukesh Kumar
Publicado: (2026)

Ammonia Catalyst Evolution Under Reactor Conditions Revealed by Environmental and Multimodal Electron Microscopy
por: McKeown-Green, Amy S., et al.
Publicado: (2026)

Monte Carlo Simulation of Anisotropic Ising Model Using Metropolis and Wolff Algorithm
por: Iqbal, Basit, et al.
Publicado: (2024)

Simulating Charged Defects at Database Scale
por: Shen, Jimmy-Xuan, et al.
Publicado: (2024)

Acceleration of the CASINO quantum Monte Carlo software using graphics processing units and OpenACC
por: Thorpe, B., et al.
Publicado: (2025)

Investigation of Softer Lattice Dynamics in Defect Engineered GeTe Crystals
por: Majumder, Saptak, et al.
Publicado: (2025)

Scaling Kinetic Monte-Carlo Simulations of Grain Growth with Combined Convolutional and Graph Neural Networks
por: Tian, Zhihui, et al.
Publicado: (2025)

Energy Filtering in Doping Modulated Nanoengineered Thermoelectric Materials: A Monte Carlo Simulation Approach
por: Priyadarshi, Pankaj, et al.
Publicado: (2024)

Grand Canonical Monte Carlo Simulations of Hydrogen and Methane Storage Capacities of Two Novel Al-nia MOFs at Room Temperature
por: Granja-DelRío, A., et al.
Publicado: (2024)

Kinetic Monte Carlo prediction of the morphology of pentaerythritol tetranitrate
por: Jeffries, Jacob, et al.
Publicado: (2025)

Machine Learning Prediction of Charged Defect Formation Energies from Crystal Structures
por: Kiyohara, Shin, et al.
Publicado: (2025)

Defect-Limited Efficiency of Pnictogen Chalcohalide Solar Cells
por: López, Cibrán, et al.
Publicado: (2025)

Sulfur Vacancies Limit the Open-circuit Voltage of Sb2S3 Solar Cells
por: Wang, Xinwei, et al.
Publicado: (2024)

Hybrid Monte Carlo Metadynamics (hybridMC-MetaD)
por: Zhao, Charlotte Shiqi, et al.
Publicado: (2025)

Melting of atomic hydrogen and deuterium with path-integral Monte Carlo
por: Ly, Kevin K., et al.
Publicado: (2024)

The Busemann Process and Steep Highways in Directed First Passage Percolation
por: McKeown, Sam
Publicado: (2025)

Analysis of shape and angular orientation parameters of velocity-dependent dark matter annihilation signals in Galactic Centers for FIRE simulations
por: McKeown, Daniel
Publicado: (2025)

Maryland State Board for Higher Education Operating Budget Guideline Development. A Report to the Joint Chairmen of the Senate Budget and Taxation Committee and House Appropriations Committee, 1982 Session.
por: McKeown, Mary
Publicado: (1982)

Article peer review: Is collegiate cooperation under threat, why and what to do about it?
por: Mick McKeown
Publicado: (2024)