17 votes
Accepted

Ising model: How can I spot the critical point?

My question is, when I run a simulation with $N$ particles and I track the Hamiltonian per particle $(H/N)$ and the magnetization per particle $\left(\sum _i s_i /N\right)$, with $K$ values going from ...
Anyon's user avatar
  • 4,741
14 votes

Ising model: How can I spot the critical point?

As Anyon correctly pointed out, there is no phase transition at finite temperature in 1D. In 2D there are a number of different ways to identify the phase transition (I'm assuming you're using Monte ...
taciteloquence's user avatar
14 votes
Accepted

Is there a list of all universality classes for phase transitions with examples of each?

A locally interacting system displaying a continuous phase transition belongs to a universality class that is determined solely by the system symmetries and dimensionality. Drawing from Wikipedia's ...
stafusa's user avatar
  • 816
8 votes

Is there a list of all universality classes for phase transitions with examples of each?

I felt that it's important to note that not all universality classes are determined solely by spacial dimension and symmetry, even when the interactions are local. The easiest model that exemplifies ...
Jun_Gitef17's user avatar
8 votes

Ising model: How can I spot the critical point?

I think Anyon's and taciteloquence's answers are perfect. I just want to add an emphasis on the following fact that frequently leads to confusion for beginners. The formal definition of the ...
Jun_Gitef17's user avatar
7 votes
Accepted

Effect of temperature on Forcefield parameters in classical molecular dynamics simulations

I have reasonable experience with the parameterization and MD simulations of molecules with CHARMM FF, which is one of the temperature-agnostic FF. I will try to answer the questions, but please note ...
Hemanth Haridas's user avatar
7 votes

Effect of temperature on Forcefield parameters in classical molecular dynamics simulations

The answer to how much information are we losing by considering a temperature-independent forcefield in such systems? is, to a first approximation, none. The reason is that the statement ...
Shern Ren Tee's user avatar
6 votes
Accepted

Phase transition in Molecular Dynamics simulations

Off the top of my head, I can think of two reasons to be concerned about simulations near a phase transition, although I'm only really well-qualified to talk about one of them in detail. The one I ...
dwhswenson's user avatar
  • 2,057
5 votes

Thermo-calc: Calculate precipitation driving force by parallel tangent construction

Thermo-Calc's DGM is the normalized parallel tangent driving force per mole of components. To be able to compute the driving force of a phase, it must be set to &...
Brandon Bocklund's user avatar
5 votes
Accepted

How can I identify phase transition from a plot of Ising model?

For a having a phase transitions, small changes in parameters like temperature or pressure causes a large-scale, qualitative change in the state of a system. To characterize the state of the system, ...
Camps's user avatar
  • 23.3k
5 votes

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

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 ...
Niraja moharana's user avatar
4 votes

Phase transition in Molecular Dynamics simulations

Thermodynamics There is no problem with simulating a phase transition. There is only a problem with calculating thermodynamic averages during a phase transition. Short simple answer: I don't know ...
B. Kelly's user avatar
  • 4,366
3 votes
Accepted

Martensitic transformation, start and finish temperatures

This seems to be a typo in the paper. As they mention in the introduction, austenite is the "hot" phase of this compound, so it should form on heating martensite. In their experiments, they ...
Tyberius's user avatar
  • 15.5k
3 votes
Accepted

Can specifications of a second-order phase transition of a solid be obtained with the Hartree-Fock (or DFT) calculation?

In classic DFT approach you run geometry optimization for both phases which gives you electronic energies, then compute frequencies which gives you thermodynamic parameters, including tempurature-...
Ivan Chernyshov's user avatar
3 votes

What software should I use for an MD study of a temperature-dependent crystallographic phase transition?

LAMMPS Any popular MD software is likely to allow you to study phase transitions with increasing temperature. LAMMPS slightly beats GROMACS in terms of activity here on MMSE, since the lammps tag has ...
I have no free time anymore's user avatar
1 vote
Accepted

How to apply sublattice model for a ternary system?

Turns out, the clue was in the peritectic points listed in the abovementioned publication. For the epsilon phase, they were all with zero mole fraction (to three digits precision) silver. Calculating ...
asbjos's user avatar
  • 51

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