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Self-diffusion mechanisms based defect complexes in MoSi2.

Yang Huang1, Tairan Fu1, Xuefei Xu2

  • 1Key Laboratory for Thermal Science and Power Engineering of Ministry of Education, Beijing Key Laboratory of CO2 Utilization and Reduction Technology, Department of Energy and Power Engineering, Tsinghua University, Beijing 100084, People's Republic of China.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|August 18, 2021
PubMed
Summary
This summary is machine-generated.

Investigating molybdenum disilicide (MoSi2) diffusion mechanisms reveals defect complexes mediate atom movement. This clarifies high-temperature degradation and aids in optimizing protective coatings.

Keywords:
activation energydefect complexesdiffusion mechanismsmigration pathwaymolybdenum disilicide

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Area of Science:

  • Materials Science
  • Solid State Physics
  • Computational Materials Science

Background:

  • Molybdenum disilicide (MoSi2) is a vital transition metal silicide known for excellent electrical conductivity and oxidation resistance.
  • High-temperature diffusion in MoSi2 coatings is critical for material degradation, yet its atomic mechanism remains poorly understood.
  • Previous theoretical studies on defect formation energy alone did not fully align with experimental self-diffusion data.

Purpose of the Study:

  • To elucidate the microscopic diffusion mechanisms of Molybdenum (Mo) and Silicon (Si) atoms within MoSi2.
  • To investigate the influence of temperature-dependent vibrational contributions on defect formation free energy.
  • To identify the role of defect aggregation and complex formation in atomic diffusion.

Main Methods:

  • Utilizing density functional theory (DFT) for atomic-level simulations.
  • Employing the climbing image nudged elastic band (CI-NEB) method to calculate migration barriers.
  • Analyzing electronic structures to understand defect migration pathways.

Main Results:

  • Temperature-dependent vibrations significantly impact defect formation free energy.
  • Isolated point defects in MoSi2 tend to form defect complexes that mediate diffusion.
  • Silicon diffusion is primarily driven by intrasublattice jumps of nearest-neighbor silicon vacancies.
  • Mo atom mobility is enhanced by the disruption of Mo-Si covalent bonds and formation of weak metal bonds by Mo antisites, leading to lower migration barriers.
  • Calculated results align with experimental findings, indicating vacancy complex-mediated and antisite-assisted jumps dominate Mo diffusion.

Conclusions:

  • Silicon vacancy-based defect complexes are identified as the primary mediators for Mo atom self-diffusion in MoSi2.
  • The study provides crucial insights into the link between atomic diffusion mechanisms and macroscopic material behavior.
  • This research lays the foundation for developing improved high-temperature MoSi2-based coating materials.