Atoms at a free surface experience a different local environment than do atoms in the bulk of
a material. As a result, the energy associated with these atoms will, in general, be different …

The study of interfaces has boomed since the early 1970s primarily owing to their central
role in microelectronics, processing, and phase transformations, to mention just three areas …

A molecular‐dynamics simulation method is described that permits space‐filling, fully dense
three‐dimensional nanocrystalline materials to be grown by crystallization from the melt. The …

By isolating the process of dislocation emission from a crack tip under an applied tensile
stress, we extract from a molecular dynamics simulation the atomic-level displacement and …

In this paper, a semi-analytic method is developed to compute the surface elastic properties
of crystalline materials. Using this method, surface elastic properties, such as the intrinsic …

In this paper, interfacial excess energy and interfacial excess stress for coherent interfaces
in an elastic solid are reformulated within the framework of continuum mechanics. It is shown …

The encapsulated copper atoms inside a defected single-walled carbon nanotube escape
from the tube through the defect hole as the temperature increases. This causes the partially …

The relation between atomic structure and elastic properties of grain boundaries is
investigated theoretically from both atomistic and continuum points of view. A …

In the present study, we investigated thermal conductivity and its structural dependence of a
spherical nanodiamond with 2.5 nm in diameter using molecular dynamics simulation. We …

The macroscopic fracture response of real materials originates from the competition and
interplay of several atomic‐scale mechanisms of decohesion and shear, such as inter …