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Related Concept Videos

Metallic Solids02:37

Metallic Solids

20.0K
Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
20.0K
Ionic Crystal Structures02:42

Ionic Crystal Structures

16.2K
Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
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Properties of Transition Metals02:58

Properties of Transition Metals

28.4K
Transition metals are defined as those elements that have partially filled d orbitals. As shown in Figure 1, the d-block elements in groups 3–12 are transition elements. The f-block elements, also called inner transition metals (the lanthanides and actinides), also meet this criterion because the d orbital is partially occupied before the f orbitals.
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Related Experiment Video

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Spark Plasma Sintering Apparatus Used for the Formation of Strontium Titanate Bicrystals
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New strontium titanate polymorphs under high pressure.

Ehsan Rahmatizad Khajehpasha1, Stefan Goedecker2, S Alireza Ghasemi1

  • 1Department of Physics, Institute for Advanced Studies in Basic Sciences (IASBS), Zanjan, 45137-66731, Iran.

Journal of Computational Chemistry
|February 8, 2021
PubMed
Summary

Researchers discovered six new stable strontium titanate (SrTiO3) structures using advanced computational methods. These findings aid in understanding material behavior under high pressure and in experimental identification.

Keywords:
artificial neural networkcrystal structure predictiondensity functional theoryperovskite

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Synthesis of Non-uniformly Pr-doped SrTiO3 Ceramics and Their Thermoelectric Properties
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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid State Physics

Background:

  • Strontium titanate (SrTiO3) is a technologically important perovskite oxide.
  • Understanding its structural phases under pressure is crucial for its applications.
  • Previous studies have explored limited pressure ranges or structures.

Purpose of the Study:

  • To discover and characterize new dynamically stable structures of SrTiO3.
  • To investigate the structural behavior of SrTiO3 across a wide pressure range (0-200 GPa).
  • To provide simulated X-ray diffraction patterns for experimental validation.

Main Methods:

  • Structure prediction using the Minima Hopping method.
  • Machine learning potential (Charge Equilibration via Neural Network Technique - CENT) for energy calculations.
  • Validation using Density Functional Theory (DFT).
  • Phonon and molecular dynamics (NVT) calculations for stability analysis.

Main Results:

  • Identification of six novel, dynamically stable SrTiO3 structures.
  • Structures stable at pressures from 0 to 200 GPa.
  • Successful validation of machine learning potential against DFT.
  • Simulated X-ray diffraction patterns for predicted structures.

Conclusions:

  • The study expands the known structural landscape of SrTiO3 under pressure.
  • The developed machine learning potential (CENT) offers an efficient route for materials discovery.
  • The predicted structures and diffraction patterns can guide future experimental investigations.