Questions tagged [physical-properties-of-materials]

Questions about modeling or theoretical/computational values for physical properties of materials such as ductility, Young's modulus, malleability, conductivity, specific heat capacity, density, etc.

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How can one computationally determine the flammability of a molecular system?

I can imagine one aspect of flammability (the ability of a substance to ignite on fire) to include calculating the kinetics and thermodynamics of the reaction of the system with oxygen. This is not ...
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A viscoelastic material with nonconvex memory kernel?

The title is basically my question. Viscoelastic materials are characterized by a constitutive equation between stress and strain involving a convolution integral. This integral is weighted with a ...
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87 views

How can we make a mechanically unstable cubic system, stable

I have to calculate the elastic constants of a Cubic system using a Density functional theory-based software. A cubic system will be mechanically stable if it satisfies the Born-stability condition (...
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0answers
17 views

Is it possible to calculate the variation of magnetization M(T) for a diluted magnetic semiconductor?

Please if you can help me with some resources and tutorials. Is there any simulation program (for example a DFT package) to determine the variation of magnetization M(T) for diluted magnetic ...
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A doubt about extended dislocation

I wonder why this phenomenon occurs: "Unlike unextended screw dislocations, the extended screw dislocations define a specific slip plane, the {111} plane of the fault and it will be constrained ...
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Doubt in how dynamic strain aging and static strain aging are different from each other in its effect and phenomenon

I do understand how static strain aging occurs and why the yield point comes back if ample time is allotted after a loading and unloading cycles primarily due to diffusion of substitutional and ...
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218 views

How ductile is C60?

According to a web page I can no longer find, some brittle materials such as glass have a very high theoretical strength but they tend to have surface cracks which magnify tension at the tip greatly ...