Questions tagged [thermal]

Questions related to the thermal properties of materials.

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4
votes
0answers
67 views

Error while installing ShengBTE

I am trying to install the thirdorder script that is mean to work in tandem with ShengBTE on an Ubuntu OS, but I'm getting the following error: ...
7
votes
0answers
54 views

Calculating lattice thermal conductivity using Quantum ESPRESSO and phonopy

How should I calculate lattice thermal conductivity in Quantum ESPRESSO? I have installed phonopy. My Linux distribution is Ubuntu.
8
votes
1answer
115 views

Are there other kinds of stability of materials? How to demonstrate that with computation approaches?

I have known some kinds of stability of materials, such as: Mechanical stability; Dynamical stability; Thermal stability In particular, they can be studied with first-principles computational ...
11
votes
1answer
125 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 (...
10
votes
1answer
60 views

How can I quantify the uncertainty of thermal molecule properties in molecular dynamics simulations?

When doing molecular dynamics simulations, there are countless sources of error (i.e. approximations and numerics). Molecular dynamics can be used to determine intrinsic thermal properties such as ...
16
votes
1answer
44 views

Does the thermal evolution of molecular structures critically affect the validity of the calculated magnetic anisotropy?

This is a particular aspect I'm interested in, from the more generic question "Does the thermal evolution of chemical structures critically affect the validity of the calculated physical properties?". ...