PPT Slide

- Approach -

Goals:

• Understand the Problem:
  • Study the properties of Fe3C and Fe (to simulate steel) bulk and surfaces
  • Study the surface chemistry interactions

• Propose Solutions:
  • Explore possible corrosion-preventing surface coatings

Approach:

Density functional theory (DFT):

• periodic, planewave-basis calculations

• ultrasoft pseudopotentials to replace the effect of core electrons

• Generalized-gradient approximation to exchange-correlation (GGA PW91)

• this form of pseudopotential has proven to be successful for bulk Fe

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