Questions tagged [phase-transitions]
Questions related to phase transitions in matter.
14
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Effect of temperature on Forcefield parameters in classical molecular dynamics simulations
In classical molecular dynamics simulations of complex molecular systems, the force field (FF) contains information about bonded (bonds, angles, dihedrals and impropers) and non-bonded parameters. It ...
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Can specifications of a second-order phase transition of a solid be obtained with the Hartree-Fock (or DFT) calculation?
At some temperature a crystal lattice of a solid can be rearranged or to say it more precise - got new positions of its cores. This phenomenon is well-known to be called a second-order phase ...
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How can I identify phase transition from a plot of Ising model?
The following is the plot of my Ising Model simulation:
The upper one is for $T=3.3$, and the lower one is for $T=1.5$. Otherwise, in both cases, boltzmann=$1$, MC steps=$1000000$, and the lattice ...
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Can a single-phase solid solution have a martensitic transformation? [closed]
I'm trying to investigate the possibility of martensitic transformation in a non-iron alloy, described as a single-phase alpha-solid-solution (Nickel-Silver $\ce{CuNi12Zn25Pb1}$, CW404J).
I know that ...
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How to construct spinodal and binodal curves from a molecular simulation?
Pretty much what the title states: what is a procedure to construct a binodal and spinodal curve (temperature against composition)?
I am running an on-lattice polymer solution Monte Carlo simulation ...
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1
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What software should I use for an MD study of a temperature-dependent crystallographic phase transition?
I want to study the crystallographic phase transitions of crystals with increasing temperature. Which freely available MD package should I choose, which has easily available tutorials/example-input-...
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2
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Phase transition in Molecular Dynamics simulations
I am reading the book Computer Simulation of Liquids[1] where on multiple occasions it says MD is valid as long as the conditions simulated are away from phase transition. For example, at the ...
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Martensitic transformation, start and finish temperatures
Searching about the microstructure of Cu-Ni-Zn alloys I came across this article (published 2017) which in its conclusion section says:
"It was observed that the starting and finishing ...
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6
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1
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Thermo-calc: Calculate precipitation driving force by parallel tangent construction
I want to calculate the difference in Gibbs free energies between a
Zr-Cu-Al liquid (composition - Zr 65 Cu 27.5 Al 7.5 at%) and the CuZr2
solid phase as a function of temperature (300 - 1000 K). In ...
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3
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Ising model: How can I spot the critical point?
Consider a zero-field Ising model with $N$ spins and periodic boundary conditions, with the Hamiltonian given by:
$$H = -K \sum _{(ij)} s_i s_j\tag{1}$$
in 1D and 2D, where $K = \frac{J}{k_BT}$, where ...
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7
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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, ...
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Coupling between 1st and 2nd order phase transitions? [closed]
I am seeking some models or references on how to couple, or what to take into consideration, while coupling first-order phase transitions (for magnetic systems) and second-order phase transitions, in ...
8
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How is the phase degradation of concrete modeled? [closed]
Acid attack in concrete is a problem in sewage structures.
The phases degrade with the pH change at different pH values. The conditions in sewers is complex: The presence of a combination of acids, ...
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Is there a list of all universality classes for phase transitions with examples of each?
I've often had this problem: I have a model that has a phase transition in it, but I don't know what universality class it falls into or what the universality class is called.
Is there anywhere on ...
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