Development of Solid-state Models for the Gears of Different Geometry

ABSTRACT In this study, we have developed solid-state models of platinum and palladium bimetallic catalysts, Pt3Pd2 and Pt2Pd3, which are rapidly thermally annealed at 800 °C. These models were constructed by determining all the unique atomic configurations in a 2x2x1 supercell, using the program Site-Occupation Disorder (SOD), and optimized with the General Utility Lattice Program (GULP) using Sutton-Chen interatomic potentials. Each catalyst had 101 unique bulk models that were developed into surface models, which were constructed using the two-region surface technique before the surface energies were determined. The planes and compositions with lowest surface energies were chosen as the representative models for the surface structure of the bimetallic catalysts. These representative models will now be used in a computational study of the HyS process for the production of hydrogen. Keywords: HyS process, platinum, palladium, solid-state, catalyst, Site-Occupation Disorder.

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Weak and Tight Binding Approximations for Simple Solid State Models

Solid State Properties - Graduate Texts in Physics ◽

10.1007/978-3-662-55922-2_3 ◽

2018 ◽

pp. 29-54

Author(s):

Mildred Dresselhaus ◽

Gene Dresselhaus ◽

Stephen B. Cronin ◽

Antonio Gomes Souza Filho

Keyword(s):

Solid State ◽

Tight Binding ◽

State Models

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Kinetic pathways of ordering and phase separation using classical solid state models within the steepest-entropy-ascent quantum thermodynamic framework

Acta Materialia ◽

10.1016/j.actamat.2019.10.002 ◽

2020 ◽

Vol 182 ◽

pp. 87-99

Author(s):

Ryo Yamada ◽

Michael R. von Spakovsky ◽

William T. Reynolds

Keyword(s):

Phase Separation ◽

Solid State ◽

Thermodynamic Framework ◽

State Models ◽

Quantum Thermodynamic

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A Scanning Electron Microscopic Method of Obtaining Electric Field Distributions Using Solid-State Models

Japanese Journal of Applied Physics ◽

10.1143/jjap.10.781 ◽

1971 ◽

Vol 10 (6) ◽

pp. 781-785 ◽

Cited By ~ 1

Author(s):

Chusuke Munakata

Keyword(s):

Solid State ◽

Electric Field ◽

Electron Microscopic ◽

Microscopic Method ◽

Field Distributions ◽

Scanning Electron Microscopic ◽

State Models ◽

Electron Microscopic Method ◽

Scanning Electron

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Quasifermion approximation in molecular solid state models

Theoretical and Experimental Chemistry ◽

10.1007/bf01372509 ◽

1991 ◽

Vol 27 (4) ◽

pp. 377-380 ◽

Cited By ~ 1

Author(s):

A. M. Dobrotvorskii

Keyword(s):

Solid State ◽

State Models ◽

Molecular Solid

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Solid Modeling of Geometric Objects in Point Calculus

10.20948/graphicon-2021-3027-666-672 ◽

2021 ◽

Author(s):

Evgeniy Konopatskiy ◽

Andrey Bezditnyi

Keyword(s):

Solid State ◽

Computer Aided Design ◽

Mechanical Engineering ◽

Dimensional Space ◽

Three Dimensional ◽

Analytical Description ◽

Solid Modeling ◽

Geometric Objects ◽

State Models ◽

Three Dimensional Space

The paper describes an approach to solid modeling of geometric objects in the form of an organized three-parameter set of points in three-dimensional space. The relevance of the research topic is due to the widespread use of solid-state models in various branches of science and technology, mechanical engineering, construction and medicine. Solid-state computer models are currently one of the basic computer graphics tools and an integral part of computer- aided design and calculation systems. It is widely used as one of the control elements of CNC machines and 3D printing, the development of information systems in the design and construction of buildings and structures, finite element calculations of deformed states in aircraft and mechanical engineering, their manufacture in medicine, etc. The choice of point calculus as a mathematical apparatus for the analytical description of solid models of geometric objects is substantiated. Examples of modeling sets of elliptical bodies and toroidal bodies in a simplex of three-dimensional space are given.

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