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Depositordc.contributorLoach, Christian H
Funderdc.contributor.otherEPSRC - Engineering and Physical Sciences Research Councilen_UK
Data Creatordc.creatorLoach, Christian H
Data Creatordc.creatorAckland, Graeme J
Citationdc.identifier.citationLoach, Christian H; Ackland, Graeme J. (2017). Stacking characteristics of close packed materials, [dataset]. University of Edinburgh. School of Physics and Astronomy.
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Dataset Description (abstract)dc.description.abstractIt is shown that the enthalpy of any close packed structure for a given element can be characterized as a linear expansion in a set of continuous variables α_n, which describe the stacking configuration. This enables us to represent the infinite, discrete set of stacking sequences within a finite, continuous space of the expansion parameters H_n. These H_n determine the stable structure and vary continuously in the thermodynamic space of pressure, temperature, or composition. The continuity of both spaces means that only transformations between stable structures adjacent in the H_n space are possible, giving the model predictive as well as descriptive ability. We calculate the H_n using density functional theory and interatomic potentials for a range of materials. Some striking results are found: e.g. the Lennard-Jones potential model has 11 possible stable structures and over 50 phase transitions as a function of cutoff range. The very different phase diagrams of Sc, Tl, Y, and the lanthanides are understood within a single theory. We find that the widely reported 9R-fcc transition is not allowed in equilibrium thermodynamics, and in cases where it has been reported in experiments (Li, Na), we show that DFT theory is also unable to predict it.en_UK
Dataset Description (TOC)dc.description.tableofcontentsSome files in the LJ_Data subdirectory end in a string of the form "." followed by a combination of the letters 'a', 'b' and 'c' indicating the stacking configuration (i.e. not a filename extension as such). These files are plain text.en_UK
Publisherdc.publisherUniversity of Edinburgh. School of Physics and Astronomyen_UK
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Relation (Is Referenced By)dc.relation.isreferencedbyLoach et al "Stacking characteristics of close packed materials" PRL (Accepted)en_UK
Rightsdc.rightsCreative Commons Attribution 4.0 International Public Licenseen
Subjectdc.subjectDensity Functional Theoryen_UK
Subjectdc.subjectMolecular Dynamicsen_UK
Subjectdc.subjectInteratomic Potentialsen_UK
Subjectdc.subjectClose Packeden_UK
Subject Classificationdc.subject.classificationPhysical Sciences::Materials Scienceen_UK
Titledc.titleStacking characteristics of close packed materialsen_UK

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