Phonon optimized interatomic potential for aluminum
نویسندگان
چکیده
منابع مشابه
Empirical interatomic potentials optimized for phonon properties
Molecular dynamics simulations have been extensively used to study phonons and gain insight, but direct comparisons to experimental data are often difficult, due to a lack of accurate empirical interatomic potentials for different systems. As a result, this issue has become a major barrier to realizing the promise associated with advanced atomistic-level modeling techniques. Here, we present a ...
متن کاملInteratomic Potential Models for Nanostructures
Over the last decade, nanoscience and nanotechnology [1–4] have emerged as two of the pillars of the research that will lead us to the next industrial revolution [5] and, together with molecular biology and information technology, will map the course of scientific and technological developments in the 21st century. This progress has been largely due to the development of sophisticated theoretic...
متن کاملEnvironment-dependent interatomic potential for bulk silicon
We use recent theoretical advances to develop a functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include an analysis of elastic properties for the diamond and graphitic structures and inversions of ab initio cohesive energy curves. The interaction model includes two-body and three-body terms which depend on the local atomic environment through...
متن کاملAngular-dependent interatomic potential for tantalum
A new angular-dependent semi-empirical interatomic potential suitable for atomistic simulations of plastic deformation, fracture and related processes in body-centered cubic Ta has been constructed by fitting to experimental properties and a first-principles database generated in this work. The potential reasonably reproduces a variety of properties of Ta, including elastic constants, thermal e...
متن کاملA Be-W interatomic potential.
In this work, an interatomic potential for the beryllium-tungsten system is derived. It is the final piece of a potential puzzle, now containing all possible interactions between the fusion reactor materials beryllium, tungsten and carbon as well as the plasma hydrogen isotopes. The potential is suitable for plasma-wall interaction simulations and can describe the intermetallic Be(2)W and Be(12...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: AIP Advances
سال: 2017
ISSN: 2158-3226
DOI: 10.1063/1.5003158