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Related Concept Videos

Transport Number01:31

Transport Number

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The transport number is the fraction of the total current carried by an ion in an electrolyte solution. It is defined as the ratio of the current carried by a specific ion to the total current flowing through the solution. The transport number, t, is central to understanding ionic mobility, which describes how fast an ion moves under the influence of an electric field. This link connects the physical behavior of ions in solution to the chemical processes that occur during electrochemical...
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Interfacial electrochemical methods focus on the phenomena occurring at the boundary between an electrode and a solution, as opposed to bulk methods that concentrate on the solution's overall properties. These interfacial methods are classified as either static or dynamic based on the presence of a nonzero current in the electrochemical cell and the consistency of analyte concentrations. Static methods, such as potentiometry, measure the cell's potential without any significant current...
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The electrical transport property of a material is defined by its resistance and conductivity. Resistance is the measure of a material's ability to resist the flow of electric current, while conductivity gauges its ability to allow the current to pass through, depending on the geometry of the measurement cell, such as electrode spacing and area. Conductivity is measured in Siemens (S). There are different types of conductance, including specific conductance, equivalent conductance, and molar...
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An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
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An ab initio electronic transport database for inorganic materials.

Francesco Ricci1, Wei Chen2,3, Umut Aydemir4

  • 1Institute of Condensed Matter and Nanosciences (IMCN), Université catholique de Louvain, Chemin des étoiles 8, bte L7.03.01, Louvain-la-Neuve, Belgium.

Scientific Data
|July 5, 2017
PubMed
Summary

This study introduces the largest database of electronic transport properties for 48,000 materials, aiding materials selection and research in electronics and thermoelectrics.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Materials Science

Background:

  • Electronic transport properties like conductivity and Seebeck coefficient are crucial for materials used in thermoelectrics, electronics, and photovoltaics.
  • Understanding these properties requires analyzing a material's electronic band structure.
  • The Boltzmann transport theory provides a framework for calculating these properties.

Purpose of the Study:

  • To create the largest computational database of electronic transport properties.
  • To provide a resource for scientists involved in materials selection and transport property studies.
  • To facilitate advancements in fields reliant on material electronic behavior.

Main Methods:

  • Utilized the Materials Project database, containing 48,000 materials.
  • Employed the BoltzTraP software's interpolation approach.
  • Assumed a constant relaxation time for calculations.

Main Results:

  • Generated a comprehensive database of electronic transport properties.
  • Established a workflow for data generation and validation.
  • Detailed the database structure for accessibility.

Conclusions:

  • The database serves as a valuable resource for the scientific community.
  • Facilitates materials discovery and design for electronic and thermoelectric applications.
  • Enables more efficient research in materials science and related fields.