First-principles local stress in crystalline and amorphous metals

Area of Science:

• Materials Science
• Solid Mechanics
• Computational Materials Science

Background:

• Atomic size is a common but imprecise metric for material properties.
• Existing concepts may limit advances in materials understanding.
• A precise definition of atomic size is often difficult and debated.

Purpose of the Study:

• Introduce atomic level stress as a novel interpretive tool.
• Utilize solid mechanics principles with density functional calculations.
• Enhance the understanding of material properties.

Main Methods:

• Applying atomic level stress analysis.
• Using density functional calculations.
• Examining atomic level stresses in liquids, glasses, ordered, and disordered crystals.

Main Results:

• Atomic level stress provides a new analytical perspective.
• Substantial atomic level stresses exist even in relaxed, ordered materials.
• This concept applies to various material states, including liquids and glasses.

Conclusions:

• Atomic level stress complements existing concepts like ionicity and covalency.
• It expands the toolkit for interpreting density functional calculation results.
• Offers deeper insights into material behavior beyond macroscopic stress.