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Related Concept Videos

Thermodynamic Systems01:06

Thermodynamic Systems

5.9K
A thermodynamic system is a set of objects whose thermodynamic properties are of interest. The system is considered to be embedded in its surroundings or the environment. The system and its environment can exchange heat and do work on each other through a boundary that separates them. However, the immediate surroundings of the system interact with it directly and therefore have a much stronger influence on its behavior and properties.
Consider an example of  tea boiling in a kettle. The...
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Thermal Sigmatropic Reactions: Overview01:16

Thermal Sigmatropic Reactions: Overview

2.2K
Sigmatropic rearrangements are a class of pericyclic reactions in which a σ bond migrates from one part of a π system to another. These are intramolecular rearrangements where the total number of σ and π bonds remain unchanged.
Sigmatropic shifts are classified based on an order term [i, j ], where i and j indicate the number of atoms across which each end of the σ bond migrates. Below are examples of a [3,3] sigmatropic shift in...
2.2K
Thermodynamic Potentials01:26

Thermodynamic Potentials

1.1K
Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...
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First Law Of Thermodynamics: Problem-Solving01:21

First Law Of Thermodynamics: Problem-Solving

3.1K
The first law of thermodynamics states that the change in internal energy of the system is equal to the net heat transfer into the system minus the net work done by the system. This equation is a generalized form of energy conservation and can be applied to any thermodynamic process.
The following strategies can be used to solve any problem involving the first law of thermodynamics.
3.1K
Thermochemical Equations02:55

Thermochemical Equations

32.1K
For a chemical reaction (the system) carried out at constant pressure – with the only work done caused by expansion or contraction – the enthalpy of reaction (also called the heat of reaction, ΔHrxn) is equal to the heat exchanged with the surroundings (qp).
32.1K
Third Law of Thermodynamics02:38

Third Law of Thermodynamics

20.1K
A pure, perfectly crystalline solid possessing no kinetic energy (that is, at a temperature of absolute zero, 0 K) may be described by a single microstate, as its purity, perfect crystallinity,and complete lack of motion means there is but one possible location for each identical atom or molecule comprising the crystal (W = 1). According to the Boltzmann equation, the entropy of this system is zero.
20.1K

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Author Spotlight: Advancements in High-Performance Thermoelectric Thin Films Through Radio Frequency Magnetron Sputtering
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Materials informatics platform with three dimensional structures, workflow and thermoelectric applications.

Mingjia Yao1, Yuxiang Wang1, Xin Li1,2

  • 1Materials Genome Institute, Shanghai University, Shanghai, 200444, China.

Scientific Data
|September 8, 2021
PubMed
Summary
This summary is machine-generated.

We introduce the Materials Informatics Platform with Three-Dimensional Structures (MIP-3d), a comprehensive database for materials science. MIP-3d accelerates discovery by providing extensive data and calculations for thermoelectric applications.

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Area of Science:

  • Materials Science
  • Computational Materials Science
  • Solid State Physics

Background:

  • The Materials Genome Initiative has spurred the development of advanced material databases.
  • Existing databases often lack detailed computational data crucial for materials discovery.

Purpose of the Study:

  • To present the Materials Informatics Platform with Three-Dimensional Structures (MIP-3d).
  • To provide a comprehensive resource for materials research, particularly for thermoelectric applications.

Main Methods:

  • Compiled over 80,000 structural entries, primarily from inorganic crystal databases.
  • Performed extensive Density Functional Theory (DFT) calculations for over 30,000 entries.
  • Calculated equations of state, sound velocities, band degeneracies, and electrical transport properties.

Main Results:

  • MIP-3d includes relaxed crystal structures, density of states, and band structures for numerous materials.
  • Detailed analysis of band degeneracies for materials with band gaps > 0.3 eV.
  • Electrical transport properties calculated for ~4,400 entries using constant electron-phonon coupling approximation.

Conclusions:

  • MIP-3d is a valuable resource for materials informatics and discovery.
  • The inclusion of band degeneracy and electrical transport properties makes MIP-3d uniquely suited for thermoelectric research.