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Related Concept Videos

Thermal Sigmatropic Reactions: Overview01:16

Thermal Sigmatropic Reactions: Overview

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Sigmatropic rearrangements are a class of pericyclic reactions in which a σ bond migrates from one part of a π system to another. These are intramolecular rearrangements where the total number of σ and π bonds remain unchanged.
Sigmatropic shifts are classified based on an order term [i, j ], where i and j indicate the number of atoms across which each end of the σ bond migrates. Below are examples of a [3,3] sigmatropic shift in...
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Solid-State Thermal Decomposition in a Cu-Rich Cu-Ti-Zr Alloy.

Chenying Shi1, Biaobiao Yang2,3, Yuling Liu4

  • 1College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China.

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|July 12, 2025
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Summary

This study reveals the solid-state thermal decomposition pathway and phase equilibria in Cu-Ti-Zr alloys. Novel methods were used to determine alloy stability and phase formation, crucial for materials science applications.

Keywords:
Cu-Ti-Zr alloyfirst principle calculationssolid-state decompositionthermal stability

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Area of Science:

  • Materials Science
  • Metallurgy
  • Solid-State Chemistry

Background:

  • Understanding the thermal stability and phase equilibria of copper-titanium-zirconium (Cu-Ti-Zr) alloys is essential for their application in various technological fields.
  • Solid-state thermal decomposition dictates the long-term performance and reliability of metallic materials.

Purpose of the Study:

  • To investigate the solid-state thermal decomposition pathway and phase equilibria in the Cu-13.3Ti-3.8Zr (at.%) alloy.
  • To determine the solid solubility of Ti/Zr in the Cu matrix within a specific temperature range.
  • To evaluate the thermal, structural, and electrical stability of key precipitate phases using first-principle calculations.

Main Methods:

  • Utilized a synthesized method combining temperature-concentration gradient and differential scanning calorimetry (DSC) within a single experimental cycle.
  • Performed first-principle calculations, including formation enthalpy, charge density, and electron localization function analyses.
  • Experimentally observed decomposition pathway and solid solubility in the temperature range of 820 °C to 801.5 °C.

Main Results:

  • Identified the primary solid phase as (Cu), with subsequent precipitation of Cu51Zr14 and Cu4Ti phases.
  • Determined the decomposition pathway and solid solubility limits of Ti/Zr in the Cu matrix.
  • First-principle calculations provided insights into the stability of Cu51Zr14 (with and without Ti doping) and Cu4Ti.

Conclusions:

  • The study successfully elucidated the solid-state thermal decomposition behavior and phase equilibria of the Cu-13.3Ti-3.8Zr alloy.
  • The developed experimental strategy enables efficient determination of solid-state decomposition pathways and phase diagrams.
  • Findings contribute valuable data for understanding the thermal stability of Cu-Ti-Zr alloys.