An example of a solid state reaction: sintering of an initial powder of reactants leading to a product. Densification of the sintered powder giving a highly pure product powder.

What methods (ab initio or otherwise) would one use to study the reaction mechanism involved, possible reaction pathways, and identify intermediates? Are ab initio methods better in any particular situation?

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    $\begingroup$ This seems fairly broad at the moment. Some possible avenues for narrowing it down: 1. Are you more interested in the electronic structure side or the molecular dynamics? 2. Are you interested in more qualitative methods (e.g. searches for new reaction pathways) or quantitative (e.g. attempts to characterize a known pathway). 3. Are you interested in applying this to a specific type of physical system (e.g. materials, molecules, metals, liquids, enzymes, etc)? 4. Are you just interested in how/why nudged elastic band is used? $\endgroup$
    – Tyberius
    Sep 24 at 20:19
  • $\begingroup$ Thank you, Tyberius. Do you think the edit about solid state reactions narrows the scope down adequately? $\endgroup$ Sep 25 at 19:13
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    $\begingroup$ I think the edit makes the question clearer and gives more context that an answerer can work with. Thanks for taking the time to edit! $\endgroup$
    – Tyberius
    Sep 25 at 20:46
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    $\begingroup$ I don't have time to make a longer comment, but you may find this paper of interest to you. $\endgroup$ Sep 26 at 7:09

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