6

if you had access to the database equations for a given alloy system, could you analytically solve (and thus solve quickly) for the conditions (i.e., temperatures and compositions) that would produce the phase combination that you desire? Generally, the answer to this question is no. If we knew how to predict which phases were stable analytically without ...


5

I think you are considering the carbon % in alpha-solid solution and Fe3C as the overall percentages of alpha-solid solution and Fe3C in the alloy. For example - 6.7% is the carbon amount in Fe3C, it is not the overall % of Fe3C in the alloy.So you can't just multiply 6.7 with 100 and indicate it as the amount of Fe3C in the alloy. Hope it helps.


4

I'm not an expert in this area, but I think there are currently several approaches to this, none of them undisputed. Maybe this recent paper that tests a few of those methods will provide some ideas/references for you: Zou, Y.; Xiang, S.; Dai, C. Investigation on the Efficiency and Accuracy of Methods for Calculating Melting Temperature by Molecular Dynamics ...


4

While this is not a direct answer, it might hopefully offer some inspiration from a neighbouring field. It turns out that there is something called DNA melting. The DNA melting temperature is defined as the temperature at which half of the DNA strands are in the random coil or single-stranded state. While not at all a true melting temperature in the ...


4

Enthalpy and entropy are the temperature dependent terms in free energy from which enthalpy is a dominant term mainly at lower temperature and entropy is dominant at higher temperature (because randomness is more at higher temperature). This temperature effect can be considered by utilizing the heat capacity at constant pressure (Cp). Phonopy code is there ...


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