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Related Experiment Videos

Klockmannite, CuSe: structure, properties and phase stability from ab initio modeling.

Victor Milman1

  • 1Accelrys, The Quorum, Barnwell Road, Cambridge CB5 8RE, England. vmilman@accelrys.com

Acta Crystallographica. Section B, Structural Science
|May 31, 2002
PubMed
Summary
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First principles modeling reveals klockmannite (CuSe) phase stability. The orthorhombic CuSe phase is more stable under pressure due to Cu-Cu bonding, while klockmannite decomposes under compression.

Area of Science:

  • Materials Science
  • Solid State Physics
  • Computational Chemistry

Background:

  • Klockmannite (CuSe) exists in multiple crystalline modifications.
  • Understanding the phase stability and bonding in CuSe is crucial for its potential applications.

Purpose of the Study:

  • To analyze the electronic and crystal structure of klockmannite (CuSe) modifications.
  • To investigate the interatomic bonding and phase stability under pressure.
  • To predict the behavior of CuSe under compression.

Main Methods:

  • First principles modeling was employed to study CuSe.
  • Electronic structure calculations were performed.
  • Phase stability and bonding characteristics were analyzed.

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Main Results:

  • The hexagonal modification of CuSe is less stable than the orthorhombic phase under pressure.
  • Cu-Cu bond formation stabilizes the orthorhombic phase.
  • Klockmannite (CuSe) is unstable under compression, decomposing into umangite (Cu3Se2) and krutaite (CuSe2 II).

Conclusions:

  • The orthorhombic phase of CuSe exhibits enhanced stability due to specific Cu-Cu bonding interactions.
  • Klockmannite is not stable under high pressure conditions.
  • The decomposition pathway of klockmannite under compression has been identified.