First-principles calculations of the thermal stability of Ti 3SiC2(0001) surfaces

Walter Orellana, Gonzalo Gutiérrez

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)

Abstract

The energetic, thermal stability and dynamical properties of the ternary layered ceramic Ti3SiC2(0001) surface are addressed by density-functional theory calculations and molecular dynamic (MD) simulations. The equilibrium surface energy at 0 K of all terminations is contrasted with thermal stability at high temperatures, which are investigated by ab initio MD simulations in the range of 800 to 1400 °C. We find that the toplayer (sublayer) surface configurations: Si(Ti2) and Ti2(Si) show the lowest surface energies with reconstruction features for Si(Ti2). However, at high temperatures they are unstable, forming disordered structures. On the contrary, Ti1(C) and Ti2(C) despite their higher surface energies, show a remarkable thermal stability at high temperatures preserving the crystalline structures up to 1400 °C. The less stable surfaces are those terminated in C atoms, C(Ti1) and C(Ti2), which at high temperatures show surface dissociation forming amorphous TiCx structures. Two possible atomic scale mechanisms involved in the thermal stability of Ti3SiC2(0001) are discussed.

Original languageEnglish
Pages (from-to)2087-2091
Number of pages5
JournalSurface Science
Volume605
Issue number23-24
DOIs
Publication statusPublished - Dec 2011

Keywords

  • Ab initio molecular dynamics
  • MAX phases
  • Thermal stability

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

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