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Updated: Feb 11, 2026

Atom Probe Tomography Studies on the CuIn,GaSe2 Grain Boundaries

Atom Probe Tomography Studies on the CuIn,GaSe2 Grain Boundaries

Published on: April 22, 2013

Grain boundary phases in bcc metals.

T Frolov¹, W Setyawan, R J Kurtz

¹Lawrence Livermore National Laboratory, Livermore, California 94550, USA. frolov2@llnl.gov.

|April 25, 2018

Summary

Computational methods reveal new grain boundary structures and phases in body-centered cubic (bcc) metals like tungsten. These findings challenge existing models and offer insights into material properties.

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Area of Science:

Materials Science
Computational Materials Science
Solid State Physics

Background:

Grain boundary structures in body-centered cubic (bcc) metals are crucial for material properties.
The conventional γ-surface method has limitations in predicting accurate ground states.
Existing models struggle to describe complex grain boundary structures and multiple phases.

Purpose of the Study:

To computationally discover novel grain boundary structures and phases in elemental bcc metals.
To overcome limitations of the γ-surface method for ground state prediction.
To identify new ground states and phases beyond the conventional structural unit model.

Main Methods:

Utilized a novel computational tool employing evolutionary algorithms for a grand-canonical search.
Investigated high-angle symmetric tilt and twist boundaries.
Employed molecular dynamics (MD) simulations and first-principles calculations for validation.

Main Results:

Discovered novel grain boundary structures and multiple grain boundary phases in tungsten, tantalum, and molybdenum.
Identified new ground states not predicted by the conventional γ-surface method.
Demonstrated the coexistence of new structures and phases at finite temperatures using MD simulations.

Conclusions:

The developed computational tool successfully identified new ground states and multiple phases in bcc metals.
The findings expand the understanding of grain boundary complexity beyond the structural unit model.
New grain boundary structures and phases have significant implications for materials science and engineering.