Related Experiment Video
Updated: Feb 25, 2026
08:55
Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
9.0K
A metastable phase of shocked bulk single crystal copper: an atomistic simulation study
Anupam Neogi1, Nilanjan Mitra2
1Advanced Technology Development Centre, Indian Institute of Technology Kharagpur, Kharagpur, 721302, India. anupamneogi@atdc.iitkgp.ernet.in.
Scientific Reports
|August 6, 2017
Summary
Shock loading induces a structural phase transformation from face-centered cubic (FCC) to body-centered tetragonal (BCT) in single crystal copper. This transformation was confirmed using atomistic simulations and simulated X-ray diffraction patterns.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Materials Science
Background:
- Understanding material behavior under extreme conditions like shock loading is crucial.
- Copper (Cu) is a widely used metal with a face-centered cubic (FCC) structure.
Purpose of the Study:
- To investigate the structural phase transformation in bulk single crystal copper under varying shock intensities and orientations.
- To demonstrate the FCC-to-BCT phase transformation mechanism in 〈100〉 oriented copper single crystals.
Main Methods:
- Atomistic simulations were employed, including classical molecular dynamics (MD) with embedded atom method (EAM) potentials.
- Ab-initio based MD simulations were also performed for higher accuracy.
- Simulated X-ray diffraction (XRD) patterns were used to analyze structural changes.
Main Results:
- The study successfully demonstrated a shock-induced structural phase transformation from FCC to body-centered tetragonal (BCT) in 〈100〉 oriented copper single crystals.
- The transformation was confirmed to occur before shock-induced melting.
- Simulated XRD patterns provided evidence for the phase change.
Conclusions:
- Shock loading can induce significant structural phase transformations in copper single crystals.
- Atomistic simulations are effective tools for studying dynamic material responses.
- The FCC-to-BCT transformation is a key phenomenon in shocked copper.
More Related Videos
Related Concept Videos
02:39Phase Transitions: Melting and Freezing
15.4K
Heating a crystalline solid increases the average energy of its atoms, molecules, or ions, and the solid gets hotter. At some point, the added energy becomes large enough to partially overcome the forces holding the molecules or ions of the solid in their fixed positions, and the solid begins the process of transitioning to the liquid state or melting. At this point, the temperature of the solid stops rising, despite the continual input of heat, and it remains constant until all of the solid is...
15.4K
02:37Metallic Solids
21.1K
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....
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
21.1K
02:58Crystal Field Theory - Octahedral Complexes
31.2K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
31.2K
01:19Phase Diagram
7.1K
The phase of a given substance depends on the pressure and temperature. Thus, plots of pressure versus temperature showing the phase in each region provide considerable insights into the thermal properties of substances. Such plots are known as phase diagrams. For instance, in the phase diagram for water (Figure 1), the solid curve boundaries between the phases indicate phase transitions (i.e., temperatures and pressures at which the phases coexist).
7.1K