Thermophysical Modeling of Novel Machinable Ceramic Materials

Abstract

We worked on ab-initio calculation on Max-Phases materials in two directions: 1) Electronic structures of high pressures phases: Our efforts have been directed to ab-initio calculation of Max phases at ambient and high pressure conditions. In particular, continuing our work in Ti3Sio.5Ge05, we have performed electronic structure calculation in series MAX, in particular Ti2GaN. 2) Surface properties of Max phases: One of our goals in the present project was the determination of the electronic and bonding properties of surfaces in Ti-based MAX phases. In particular, we are interested in the surfaces properties like oxidation and corrosion as well as their relative strengths. In order to do that, we i) Find the most stable terminations of Ti3SiC: along the (001) direction, ii) Study the stability of the most stable terminations at high temperatures; iii) Study the oxidative evolution of the most stable terminations after the exposure to O2 and H2O at high temperatures.

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Document Details

Document Type
Technical Report
Publication Date
Nov 01, 2009
Accession Number
ADA522473

Entities

People

  • Gonzalo Gutiérrez
  • Walter Orellana

Organizations

  • University of Chile

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Band Structures
  • Ceramic Materials
  • Computational Chemistry Methods
  • Corrosion
  • Density Functional Theory
  • Department Of Defense
  • First Principles Calculations
  • Geometry
  • Governments
  • High Pressure
  • High Temperature
  • Materials
  • Oxidation
  • Personal Information Managers
  • Simulations
  • Surface Energy
  • Surface Properties

Fields of Study

  • Materials science

Readers

  • Aerospace Test and Evaluation
  • Powder metallurgy of Titanium alloys.
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.

Technology Areas

  • Microelectronics
  • Microelectronics - Graphene