Questions tagged [phase-diagram]

The tag has no usage guidance.

Filter by
Sorted by
Tagged with
4 votes
1 answer

How to apply sublattice model for a ternary system?

I already asked a broader version of this question in the physics-SE, but after I got no answer, combined with further understanding of the problem, it was suggested to me to try asking here. I'm ...
2 votes
0 answers

Algorithm to find phase boundaries

I am looking for an algorithm/library to find phase boundaries as a function of some parameters. E.g. in the Hubbard model, the phase diagram as a function of U and doping hosts metal/insulator ...
6 votes
1 answer

Persistent errors in single equilibrium calculations (Thermo-Calc)

When running single point equilibrium calculations on an array of compositions I come across some compositions (for specific examples see below) that return the error ...
7 votes
3 answers

How to create pseudo-binary phase diagrams using Thermo-Calc GUI?

How do you create pseudo-binary phase diagrams using Thermo-Calc? For instance how would I recreate the pseudo-binary phase diagrams shown below. I would prefer a method of doing this in the GUI (...
5 votes
1 answer

How to calculate phase regions using CALPHAD for higher order systems (>3 elements)?

I primarily use Thermo-Calc so I will use that to describe my problem but I am interested to hear general CALPHAD insight as well. Using Thermo-Calc I can quickly get an idea of the phase regions ...
3 votes
0 answers

How do I plot ternary phase diagrams using Flory-Huggins solution theory?

I have three components, $A,B,C$, with 3 Flory-Huggins exchange parameters: $\chi _{AB}, \chi _{BC}, \chi _{AC}$. I want to create a ternary diagram to see how such a mixture behaves and how phase ...
6 votes
1 answer

How to check for phase separation in polymer simulations?

Suppose I am running a molecular dynamics simulation of a polymer solution that exhibits upper critical solution temperature. From standard solution thermodynamics, we expect to see a polymer-rich ...
3 votes
0 answers

Phase diagrams for stainless steels [closed]

A stainless steel is a ferritic alloy, in general, with a low carbon content and a Cr content equal to or greater than 10.5%. To study the phase transformations and heat treatments undergone by these ...
2 votes
0 answers

Determine eutectic composition from iron-carbon phase diagram [closed]

I've tried calculating the percent composition of the ferrite eutectoid solid using: $$\frac{(6.67-1.09)}{(6.67-0)}=83.7\%$$ but the answer key says it should be $35.8\%$. What am I doing wrong?
13 votes
2 answers

Best protocol for finding liquid–solid coexistence curve in molecular dynamics?

I am trying to determine the melting temperature of an fcc metal as a function of pressure, which should give a liquid–solid phase diagram for this metal. For now, I'm not going to consider any ...
6 votes
1 answer

Is it possible to analytically solve for a particular phase region of a CALPHAD database? (instead of guessing and checking)

As I understand it, a given CALPHAD database is essentially just a set of equations that model the Gibbs free energy of each phase within a given alloy system (set of elements). Typically, the main ...
7 votes
1 answer

How can I determine the amount of cementite formed (in g) per 100 g of steel?

c(O) = 0.40 wt% C c($\alpha$) = 0.022 wt% C c(FeC3) = 6.70 wt% C3 For the Fe-C alloy with 99.6 wt% Fe-0.40 wt% C, determine (at the temperature immediately below the eutectoid) determine the amount of ...
7 votes
1 answer

What information about a crystalline solid material goes into calculating phase diagrams in Thermo-Calc, and how?

Gibbs free energy, $G$, for a crystalline solid material could be described as: \begin{equation} G\: =\: H_{T=0}\: +\: H_{T>0}\: +\: \text{ZPE}\: -\: T\cdot S, \end{equation} Where $H$ is enthalpy, ...