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Questions tagged [disorder]

Questions about or related to disorder.

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0answers
64 views

How would one find a material's equilibrium structure at any specific temperature?

Let's take an example of a simple FCC material, a binary alloy. Above absolute zero K, the alloy will start to disorder and become an FCC solid solution. The alloy would develop defects as it ...
8
votes
0answers
123 views

Can we calculate bond enthalpies for each bond in a supercell of a disordered AB crystal using DFT?

Apart from using Bader charge analysis or energy of formation estimation, I wonder if there is a way to compute the bond energy of constituent bonds in a crystal using density functional theory. Let's ...
15
votes
3answers
226 views

What ab initio methods are better suited to modelling disorder in materials?

In contrast to the perfect periodic bulk materials, now computational approaches are moving towards modeling ‘real’ materials or solid solutions with dopants, dislocations, grain boundaries, and ...