Computer simulation of D atoms in a Pd lattice
نویسنده
چکیده
We calculate the equilibrium configurations of a system of deuterium atoms absorbed in palladium. The interaction potential energy is taken as a sum of pair functionals including non-additive effects, which are crucial for this case. We conclude from our calculations that the most probable configuration for the deuterium in the H-phase of PdD involves at least a partial occupation of the tetrahedral sites of the fcc palladium unit cell.
منابع مشابه
Size Dependence of the Elastic Properties of Pd Nanowire: Molecular Dynamics Simulation
The mechanical properties including elastic stiffness constants as well as bulk modulus of Palladium (Pd) nanowire were calculated in the constant temperature and pressure (NPT), ensemble by molecular dynamics (MD) simulation technique. The quantum Sutton-Chen (Q-SC) many-body potential was used to calculate the cohesive energy as well as forces experience by every atoms. The temperature and pr...
متن کاملEvaluating the Improvement of Partial Discharge Localization Accuracy Using Frequency Response Assurance Criterion
Partial Discharge (PD) is the most important source of insulation degradation in power transformers. In order to prevent catastrophic failures in transformers, PDs need to be located as soon as possible so that maintenance measures can be taken in time. Due to the structural complexity of windings, locating the PD source inside a transformer winding is not a simple task. In this paper, the effi...
متن کاملLattice of full soft Lie algebra
In this paper, we study the relation between the soft sets and soft Lie algebras with the lattice theory. We introduce the concepts of the lattice of soft sets, full soft sets and soft Lie algebras and next, we verify some properties of them. We prove that the lattice of the soft sets on a fixed parameter set is isomorphic to the power set of a ...
متن کاملNetwork structure and dynamics of hydrogenated amorphous silicon
In this paper we discuss the application of current ab initio computer simulation techniques to hydrogenated amorphous silicon (aSi:H). We begin by discussing thermal fluctuation in the number of coordination defects in the material, and its temperature dependence. We connect this to the ‘fluctuating bond-center detachment’ mechanism for liberating H bonded to Si atoms. Next, from extended ther...
متن کاملSimulation of Fabrication toward High Quality Thin Films for Robotic Applications by Ionized Cluster Beam Deposition
The most commonly used method for the production of thin films is based on deposition of atoms or molecules onto a solid surface. One of the suitable method is to produce high quality metallic, semiconductor and organic thin film is Ionized cluster beam deposition (ICBD), which are used in electronic, robotic, optical, optoelectronic devices. Many important factors such as cluster size, cluster...
متن کامل