Related Experiment Video
Updated: Jun 3, 2026

Atom Probe Tomography Studies on the Cu(In,Ga)Se2 Grain Boundaries
Published on: April 22, 2013
Effects of segregated Cu on an Fe grain boundary by first-principles tensile tests
Motohiro Yuasa1, Mamoru Mabuchi
1Department of Energy Science and Technology, Graduate School of Energy Science, Kyoto University, Sakyo-ku, Kyoto, Japan. yuasamotohiro@t03.mbox.media.kyoto-u.ac.jp
Abstract:
Cu is known as one of the harmful tramp elements in recycled Fe. In the present work, the effects of Cu on Fe grain boundary (GB) embrittlement have been investigated by first-principles tensile tests. Because the Fe-Cu bonds are rather isotropic and the effects due to their difference in atomic size are negligibly small, the GB atomic structure prior to straining is little changed by Cu segregation. However, the Fe-Fe bond around the Cu atom is weakened due to charge transfer from the Fe atom to the Cu atom, and premature bond breaking occurs at the weakened Fe-Fe bond, resulting in an enhancement of GB embrittlement by Cu segregation. The s and p electrons play a vital role in the charge transfer.
Related Concept Videos
Segregation in Fresh Concrete
Yield Criteria for Ductile Materials under Plane Stress
The Maximum Shearing Stress Criterion, also known as the...
Mechanical Characteristics of Steel
The tension test is fundamental for determining tensile strength. In this test, a steel specimen is stretched using a gripping device until it breaks. The data collected during this test are used to...
Electrostatic Boundary Conditions in Dielectrics
Consider a case where both the mediums across a boundary are two different dielectric materials. Recall that the electric field and electric displacement are proportional and related through the material's permittivity.

