Materials by design at high pressures.

Area of Science:

• Materials Science
• Thermodynamics
• Computational Chemistry

Background:

• Pressure is a fundamental thermodynamic variable that significantly alters material properties.
• High pressure can induce phase transitions and create compounds with novel stoichiometries and exotic properties.
• Materials discovered under high pressure often exhibit unique characteristics unattainable at ambient conditions.

Purpose of the Study:

• To summarize recent advancements in the theory-oriented discovery of new materials under high pressure.
• To highlight the role of computational methods in materials design and synthesis.
• To discuss future challenges and research directions in high-pressure materials science.

Main Methods:

• Utilizing crystal structure prediction methods.
• Employing first-principles calculations for material design.
• Guiding experimental synthesis through theoretical predictions.

Main Results:

• Discovery of high-temperature superhydride superconductors like H3S and LaH10.
• Identification of new materials including hydrogen-rich superconductors, high-energy-density materials, inorganic electrides, and noble gas compounds.
• Demonstration of substantial theoretical contributions in discovering novel compounds.

Conclusions:

• High-pressure research, guided by theory, is a powerful avenue for discovering materials with exceptional properties.
• Computational materials science plays a pivotal role in accelerating the discovery of superconductors and other advanced materials.
• Future research holds significant potential for further breakthroughs in high-pressure materials design.