相关论文: Geometrically-frustrated interactions drive struct…
Materials composed of elements from the third and fifth columns of the periodic table display a very rich behavior, with the phase diagram usually containing a metallic liquid phase and a polar semiconducting solid. As a consequence, it is…
Charged excitations are electronic transitions that involve a change in the total charge of a molecule or material. Understanding the properties and reactivity of charged species requires insights from theoretical calculations that can…
Long-range corrected (LC) hybrid functionals and asymptotically corrected (AC) model potentials are two distinct density functional methods with correct asymptotic behavior. They are known to be accurate for properties that are sensitive to…
We discuss a novel approach that allows to obtain effective potentials from ab initio trajectories. Our method consists in fitting the weighted radial distribution functions obtained from the ab initio data with the ones obtained from…
The pattern development of multiple cracks in extremely anisotropic solids such as bilayer or multilayer two-dimensional (2D) crystals contains rich physics, which, however, remains largely unexplored. We studied crack interaction across…
Subsurface fluid flow and solute transport are pivotal in addressing pressing energy, environmental, and societal challenges, such as geological CO2 storage. Basaltic rocks have gained prominence as suitable geological substrates for…
We present a physically motivated strategy for the construction of training sets for transferable machine learning interatomic potentials. It is based on a systematic exploration of all possible space groups in random crystal structures,…
The single-centre convergent close-coupling approach to ion-atom collisions has been extended to model collisions involving arbitrary multi-electron atoms and partially stripped ions. This is accomplished by generating a set of target…
Background. Coronary artery calcium (CAC) is a powerful predictor of major adverse cardiovascular events (MACE). Traditional Agatston score simply sums the calcium, albeit in a non-linear way, leaving room for improved calcification…
We present a new variant of the geometry reconstruction approach for the formulation of atomistic/continuum coupling methods (a/c methods). For multi-body nearest-neighbour interactions on the 2D triangular lattice, we show that patch test…
The approach based on selected set of samples and selected set of analytical tools occurred quite efficient when applying to amorphous carbons thus leading to a transformation of the current representation of the issue based on particulars…
The nature of the amorphous state has been notably difficult to ascertain at the microscopic level. In addition to the fundamental importance of understanding the amorphous state, potential changes to amorphous structures as a result of…
Over decades, guided by the anionic group theory, the majority work has been focused on the anionic-moiety of a nonlinear optical material, however, the property guided structure modification and design on the cationic-moiety has long been…
Calcium is an ubiquitous second messenger that triggers a plethora of key physiological responses. The events are initiated in micro- or nano-sized compartments and determined by the complex interactions with calcium-binding proteins and…
Graphite, the standard commercial anode for Li-ion batteries, is thermodynamically incompatible with Na-ion batteries, leading researchers to search for alternative C-based structures (e.g., hard carbon, expanded graphite). In a simplified…
Ceramics are easy to break, and very few generic mechanisms are available for improving their mechanical properties, e.g., the 1975-discovered anti-fracture mechanism is strictly limited to zirconia and hafnia. Here we report a general…
By combining first principles transition state location and molecular dynamics simulation, we unambiguously identify a carbon atom approaching induced bridging metal structure formation on Cu (111) surface, which strongly modify the carbon…
Crystalline calcium-aluminates include the phases essential in the setting of Portland cements developed over the last century. It is only within recent decades, however, that calcium-aluminate melts and glasses have begun to attract…
The detachment of material in an adhesive wear process is driven by a fracture mechanism which is controlled by a critical length-scale. Previous efforts in multi-asperity wear modeling have applied this microscopic process to rough elastic…
We apply a recently developed optimization scheme to obtain effective potentials for alkali and alkaline-earth aluminosilicate glasses that contains lithium, sodium, potassium, or calcium as modifiers. As input data for the optimization, we…