First-principles identification of PtTiGe and PtTiPb as high-efficiency thermoelectric half-Heuslers

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...

Intrinsic semiconductors are highly pure materials with no impurities. At absolute zero, these semiconductors behave as perfect insulators because all the valence electrons are bound, and the conduction band is empty, disallowing electrical conduction. The Fermi level is a concept used to describe the probability of occupancy of energy levels by electrons at thermal equilibrium. In intrinsic semiconductors, the Fermi level is positioned at the midpoint of the energy gap at absolute zero. When...

In convection, thermal energy is carried by the large-scale flow of matter. Ocean currents and large-scale atmospheric circulation, which result from the buoyancy of warm air and water, transfer hot air from the tropics toward the poles and cold air from the poles toward the tropics. The Earth’s rotation interacts with those flows, causing the observed eastward flow of air in the temperate zones. Convection dominates heat transfer by air, and the amount of available space for the airflow...

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 1,5-hexadiene, referred...

The Joule-Thomson effect, also known as the Joule-Kelvin effect, describes the temperature change of a fluid when it is forced through a valve or porous plug while keeping it in a thermally insulated environment. This experiment is called a throttling process. This is an important effect widely used in refrigeration and the liquefaction of gases.
This experiment forces high-pressure gas through a throttle valve or a porous plug to a lower-pressure region. The gas expands as it passes through to...