Grand canonically optimized grain boundary phases in hexagonal close-packed titanium
Grain boundaries (GBs) profoundly influence the properties and performance of materials,
emphasizing the importance of understanding the GB structure and phase behavior. As …
emphasizing the importance of understanding the GB structure and phase behavior. As …
Modeling grain boundaries in polycrystalline halide perovskite solar cells
Solar cells are semiconductor devices that generate electricity through charge generation
upon illumination. For optimal device efficiency, the photogenerated carriers must reach the …
upon illumination. For optimal device efficiency, the photogenerated carriers must reach the …
Density functional theory calculations of iron-vanadium carbide interfaces and the effect of hydrogen
According to recent experimental research, vanadium-carbide precipitates can improve
hydrogen resistance and hardness in steels. In the present article, density functional theory …
hydrogen resistance and hardness in steels. In the present article, density functional theory …
Genetic algorithm assisted multiscale modeling of grain boundary segregation of Al in ZnO and its correlation with nominal dopant concentration
Grain boundary (GB) segregation of Al in ZnO plays an important role in lowering its thermal
conductivity for thermoelectric applications. However, the effect of Al concentration on the …
conductivity for thermoelectric applications. However, the effect of Al concentration on the …
Investigating the microstructural effect on elastic and fracture behavior of polycrystals using a nonlocal lattice particle model
A novel nonlocal lattice particle framework is proposed to investigate the microstructural
effects, such as the crystallographic orientation distribution and grain boundary properties …
effects, such as the crystallographic orientation distribution and grain boundary properties …
Stabilization and self-passivation of symmetrical grain boundaries by mirror symmetry breaking
JS Park - Physical Review Materials, 2019 - APS
While computational methods for the study of point defects in materials have received
significant attention, methods for the investigation of grain boundaries require further …
significant attention, methods for the investigation of grain boundaries require further …
Influence of grain boundaries on the distribution of components in binary alloys
PE L'vov, VV Svetukhin - Physics of the Solid State, 2017 - Springer
Based on the free-energy density functional method (the Cahn–Hilliard equation), a
phenomenological model that describes the influence of grain boundaries on the distribution …
phenomenological model that describes the influence of grain boundaries on the distribution …
Evolutionary Search and Theoretical Study of Silicene Grain Boundaries' Mechanical Properties
Defects such as grain boundaries (GBs) are almost inevitable during the synthesis process
of 2D materials. To take advantage of the fascinating properties of 2D materials …
of 2D materials. To take advantage of the fascinating properties of 2D materials …
Atomistic design of nanocrystalline samples: A Bayesian approach
Grain boundary energy influences multiple properties like grain-growth, complexion-
transition, intergranular corrosion, etc. In atomistic simulations, a straightforward method of …
transition, intergranular corrosion, etc. In atomistic simulations, a straightforward method of …
[HTML][HTML] Evolutionary inverse design of defects at graphene 2D lateral interfaces
J Zhang, S Srinivasan… - Journal of Applied …, 2021 - pubs.aip.org
Grain boundaries (GBs) in two-dimensional (2D) materials often have a profound impact on
various material properties from mechanical to optical to electronic, yet predicting all …
various material properties from mechanical to optical to electronic, yet predicting all …