surfinpy: A surface phase diagram generator

A surface phase diagram is a graphical representation of the different physical states of a surface under different conditions. The surface represents the first point of contact between the material and the environment. Thus, understanding the state of surface is crucial for a wide range of problems in materials science concerning the relationship between the state of the surface and the surrounding environmental condtions. Examples include particle morphologies in solid state batteries;1 determining the concentration of adsorbed water at a surface depending on synthesis conditions2;3 catalytic reactions;4 or determing the effect ofdopants and impurities on the surface stability

Negative Poisson's ratio: A ubiquitous feature of wood

Most materials contract laterally when stretched axially i.e. they have a positive Poisson's ratio. Negative Poisson's ratios (NPR, also auxetic) are largely limited to single crystals or to artificial meta-materials such as honeycombs, foams and composites, which does limit their applications. This meta-study shows that NPR is abundantly present in an extremely common and useful category of natural materials, woods. This effect is so ubiquitous that 87 out of 123 measured hardwood samples and 58 of 62 softwood samples exhibit the property. In wood, NPR occurs predominantly in quite narrow off-axis directions, with values as low as − 3.32. This effect is chiefly attributable to the tubular structure of the wood cells. This suggests that low-cost, large-scale auxetic structural parts can be obtained by cutting low to medium density timber in specific off-axis directions, with potential benefits in a wide range of structural and construction applications

Report of the user requirements and web based access for eResearch workshops

The User Requirements and Web Based Access for eResearch Workshop, organized jointly by NeSC and NCeSS, was held on 19 May 2006. The aim was to identify lessons learned from e-Science projects that would contribute to our capacity to make Grid infrastructures and tools usable and accessible for diverse user communities. Its focus was on providing an opportunity for a pragmatic discussion between e-Science end users and tool builders in order to understand usability challenges, technological options, community-specific content and needs, and methodologies for design and development. We invited members of six UK e-Science projects and one US project, trying as far as possible to pair a user and developer from each project in order to discuss their contrasting perspectives and experiences. Three breakout group sessions covered the topics of user-developer relations, commodification, and functionality. There was also extensive post-meeting discussion, summarized here. Additional information on the workshop, including the agenda, participant list, and talk slides, can be found online at http://www.nesc.ac.uk/esi/events/685/ Reference: NeSC report UKeS-2006-07 available from http://www.nesc.ac.uk/technical_papers/UKeS-2006-07.pd

Determination of the anisotropic elastic properties of rocksalt Ge2Sb2Te5 by XRD, residual stress, and DFT

© 2016 American Chemical Society. The chalcogenide material Ge2Sb2Te5 is the prototype phase-change material, with widespread applications for optical media and random access memory. However, the full set of its independent elastic properties has not yet been published. In this study, we determine the elastic constants of the rocksalt Ge2Sb2Te5, experimentally by X-ray diffraction (XRD) and residual stress and computationally by density functional theory (DFT). The stiffnesses (XRD-stress/DFT) in GPa are C11 = 41/58, C12 = 7/8, and C44 = 8/12, and the Zener ratio is 0.46/0.48. These values are important to understand the effect of elastic distortions and nonmelting processes on the performances of increasingly small phase change data bits

ElAM: A computer program for the analysis and representation of anisotropic elastic properties

Copyright © 2010 Elsevier. NOTICE: this is the author’s version of a work that was accepted for publication in Computer Physics Communications. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Computer Physics Communications, Volume 181, Issue 12 (2010), DOI: 10.1016/j.cpc.2010.08.033The continuum theory of elasticity has been used for more than a century and has applications in many fields of science and engineering. It is very robust, well understood and mathematically elegant. In the isotropic case elastic properties are easily represented, but for non-isotropic materials, even in the simple cubic symmetry, it can be difficult to visualise how properties such as Young's modulus or Poisson's ratio vary with stress/strain orientation. The ElAM (Elastic Anisotropy Measures) code carries out the required tensorial operations (inversion, rotation, diagonalisation) and creates 3D models of an elastic property's anisotropy. It can also produce 2D cuts in any given plane, compute averages following diverse schemes and query a database of elastic constants to support meta-analyses. Program summary Program title: ElAM1.0 Catalogue identifier: AEHB_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHB_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 43 848 No. of bytes in distributed program, including test data, etc.: 2 498 882 Distribution format: tar.gz Programming language: Fortran90 Computer: Any Operating system: Linux, Windows (XP, Vista) RAM: Depends chiefly on the size of the arrays representing elastic properties in 3D Classification: 7.7 Nature of problem: Representation of elastic moduli and ratios, and of wave velocities, in 3D; automatic discovery of unusual elastic properties. Solution method: Stiffness matrix (6×6)(6×6) inversion and conversion to compliance tensor (3×3×3×3)(3×3×3×3), tensor rotation, dynamic matrix diagonalisation, simple optimisation, postscript and VRML output preparation. Running time: Dependent on angular accuracy and size of elastic constant database (from a few seconds to a few hours). The tests provided take from a few seconds for test0 to approximately 1 hour for test4

Negative compressibility in platinum sulfide using density-functional theory

Copyright © 2010 The American Physical SocietyThe structural and dynamic properties of the mineral Cooperite (PtS) are investigated using density-functional theory. The results show that a competition with the less symmetric but more compact PdS structure leads to a phase transition when the pressure is increased. However, before the phase transition, PtS displays a rare anomalous elastic behavior by expanding along its long axis under hydrostatic pressure. We report the elastic constants of PtS and interpret this negative linear compressibility in the context of a displacive phase transition. We also show that the real structure of PtS is less symmetric than originally determined by experiment

Phase-change technologies: from PCRAM to probe-storage to processors

Phase-change materials based on chalcogenide alloys, for example GeSbTe and AgInSbTe, show remarkable properties such as: the ability to be crystallized by pulses in the (hundreds of) femtoseconds region while at the same time withstanding spontaneous crystallization for many years; the ability to be cycled between phases 1012 times or more; the existence of a huge contrast between the refractive index of the phases; the existence of a huge electrical contrast between phases. These remarkable properties make phase-change materials suitable for a wide range of optical and electrical applications, for optical and electrical memories, for optical routers, for optical and electrical processors. In this paper we describe theoretical and experimental investigations of some of the key application areas, with a view to providing insights into the possible future use of phase-change materials

Evidence of negative Poisson's ratio in wood from finite element analysis and off-axis compression experiments

© 2017 The microstructure of wood is highly anisotropic, which suggests that this material could exhibit unusual elastic properties. A few studies have suggested the possibility of auxeticity, or negative Poisson's ratio (NPR) in some wood samples. In order to conclusively confirm that wood does show NPR, we have used a combination of geometric modelling, finite element analysis (FEA) and off-axis compression testing. The geometric model indicates that idealised thin-walled wood cell structures should generate NPR of −1, FEA suggests that more realistic cell arrays can attain NPR, to −0.27, and compression tests show that some NPR – to −0.74 – remains in real wood samples. These results could help design “engineered-wood” laminates products with tailored elastic properties

Version 4.0

The continuum theory of elasticity has been used for more than a century and has applications in many fields of science and engineering. It is very robust, well understood and mathematically elegant. In the isotropic case elastic properties are obviously easily represented. However, for nonisotropic materials, even in the simple cubic symmetry, it can be difficult to visualise how, for instance, the Young’s modulus or Poisson’s ration vary with stress/strains orientation. The ElAM code carries out the required tensorial operations (inversion, rotation, diagonalisation) and creates 3D models of an elastic property’s anisotropy. It can also produces 2D cuts in any given plane, compute averages following diverse schemes and query a database of elastic constants

An analytical and numerical investigation of auxeticity in cubic crystals and frameworks

Negative Poisson’s ratio, or auxetic, materials present the possibility of designing structures and components with tailored or enhanced mechanical properties. This thesis explores the phenomenon of auxetic behaviour in cubic crystals using classical and quantum modelling techniques and assesses the validity of these techniques when predicting auxetic behaviour in cubic elemental metals. These techniques are then used to explore the mechanism of this behaviour. The findings of the atomistic modelling are then used as a template to create networks of bending beams with tailored Poisson’s ratio behaviour.EThOS - Electronic Theses Online ServiceGBUnited Kingdo