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Predicting carbon diffusion in cementite from first principles
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DOI：10.1103/PhysRevMaterials.5.063401.png)
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摘要
En 中文
Combining first-principles calculations with recently developed statistical physics tools, we determine carbon diffusion mechanisms and the resulting diffusion coefficients in pure-Fe and weakly alloyed M3C cementites. The predicted coefficients in Fe3C are in good agreement with experimental measurements of carburization rate in ferritic steels. In our proposed diffusion mechanisms, C migrates by jumps between interstitial sites rather than via the C Frenkel pair mechanism, as proposed by previous studies based on semiempirical simulations. In the alloyed cementites, the C diffusion can be slowed down due to the presence of Mn solutes up to 500 K, while it is mostly unaffected by the addition of Mo or Cr solutes.
Keyword:
TOTAL-ENERGY CALCULATIONS
FE3C
1ST-PRINCIPLES
IRON
MN
COEFFICIENTS
TEMPERATURE
KINETICS
DEFECTS
CARBIDE
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被引数:
1.7W
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