Related papers: Point defect modeling in materials: coupling ab in…
In this work a periodic crystal with point defects is described in the framework of linear response theory for broken symmetry states using correlation functions and Zwanzig-Mori equations. The main results are microscopic expressions for…
High-precision predictions of nuclear properties are a central objective of ab initio nuclear structure theory. However, state-of-the-art many-body methods rely on truncated model spaces to render the nuclear many-body problem tractable,…
The elastic properties of a material with spherical voids of equal volume are analysed using a new model, with particular attention paid to the hexagonal close-packed and the face-centred cubic arrangement of voids. Void fractions well…
Material indentation studies, in which a probe is brought into controlled physical contact with an experimental sample, have long been a primary means by which scientists characterize the mechanical properties of materials. More recently,…
A novel computational treatment of dense, stiff, coupled reaction rate equations is introduced to study the nucleation, growth, and possible coalescence of cavities during neutron irradiation of metals. Radiation damage is modeled by the…
Amorphous silicon nitride (a-SiN) is a material which has found wide application due to its excellent mechanical and electrical properties. Despite the significant effort devoted in understanding how the microscopic structure influences the…
Generally displacement fields in the vicinity of voids were determined by the equations of theory of elasticity. Such a description has its disadvantages as it does not take into account the discrete atomic structure of materials and it…
Average atom (AA) models allow one to efficiently compute electronic and optical properties of materials over a wide range of conditions and are often employed to interpret experimental data. However, at high pressure, predictions from AA…
Most of the sinks able to absorb the point defects created under irradiation exhibit a stronger elastic interaction with the interstitial defect I than with the vacancy defect V. This bias of their elastic interaction (EB) is supposed to…
The problem of characterizing the structure of an elastic network constrained to lie on a frozen curved surface appears in many areas of science and has been addressed by many different approaches, most notably, extending linear elasticity…
The Neumann problem of linear elasticity is singular with a kernel formed by the rigid motions of the body. There are several tricks that are commonly used to obtain a non-singular linear system. However, they often cause reduced accuracy…
Atomistic/continuum coupling methods aim to achieve optimal balance between accuracy and efficiency. Adaptivity is the key for the efficient implementation of such methods. In this paper, we carry out a rigorous a posteriori analysis of the…
Quantum Monte Carlo approaches such as the diffusion Monte Carlo (DMC) method are among the most accurate many-body methods for extended systems. Their scaling makes them well suited for defect calculations in solids. We review the various…
We propose a new Monte Carlo method called the pinhole trace algorithm for {\it ab initio} calculations of the thermodynamics of nuclear systems. For typical simulations of interest, the computational speedup relative to conventional…
Hydrogen isotopes are retained in materials for fusion power applications, changing both hydrogen embrittlement and tritium inventory as the microstructure undergoes irradiation damage. But modelling of highly damaged materials - exposed to…
We present a fingerprint-like method to analyze material defects after energetic particle irradiation by computing a rotation invariant descriptor vector for each atom of a given sample. For ordered solids this new method is easy to use,…
Directly imaging all atoms constituting a material and, maybe more importantly, crystalline defects that dictate materials' properties, remains a formidable challenge. Here, we propose a new approach to chemistry-sensitive field-ion…
The self-assembly of complex structures from engineered subunits is a major goal of nanotechnology, but controlling their size becomes increasingly difficult in larger assemblies. Existing strategies present significant challenges, among…
The extreme miniaturization in modern technology calls for deeper insights into the non-conventional, fluctuation dominated mechanics of materials at micro- to nano-scales. Both experiments and simulations show that sub-micron…
Crystalline materials exhibit long-range elastic fields due to the presence of defects, leading to significant domain size effects in atomistic simulations. A rigorous far-field expansion of these long-range fields identifies low-rank…