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How to define a new buffer?

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gaopeng
Joined: 2017 May 03
How to define a new buffer?

Hi everyone,

I want to define a new buffer, for example, FMQ (fayalite-magnetite-quartz) with the equilibria of 3Fe2SiO4 + O2 = 2Fe3O4 + 3SiO2. Following the tutorial of User's Guide, it seems like that the following input should be inserted into the database:

FMQ-BUFFER      O(2)      FMQ      *FMQ

  ST           0.000     000000.000     000.000000       0.000000
  CP1       0.000000        0.00000           0.00            0.0
  COM      MAGNETITE[2]QUARTZ[3]FAYALITE[-3]     0    MAGNETITE?
But I am not sure which phase should be excluded?
 
More generally, a buffer may be described as ΔFMQ-1 or ΔFMQ+1. In this case, what should I input in the database?
 
Everybody is welcomed to share your experience and skill. Thanks a lot.
 
Peng

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