Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Yang, Ji-Hui | - |
dc.contributor.author | Park, Ji-Sang | - |
dc.contributor.author | Kang, Joongoo | - |
dc.contributor.author | Wei, Su-Huai | - |
dc.date.available | 2017-07-11T06:00:28Z | - |
dc.date.created | 2017-04-10 | - |
dc.date.issued | 2015-02 | - |
dc.identifier.issn | 2469-9950 | - |
dc.identifier.uri | http://hdl.handle.net/20.500.11750/2932 | - |
dc.description.abstract | The diffusion of particles in solid-state materials generally involves several sequential thermal-activation processes. However, presently, diffusion coefficient theory only deals with a single barrier, i.e., it lacks an accurate description to deal with multiple-barrier diffusion. Here, we develop a general diffusion coefficient theory for multiple-barrier diffusion. Using our diffusion theory and first-principles calculated hopping rates for each barrier, we calculate the diffusion coefficients of Cd, Cu, Te, and Cl interstitials in CdTe for their full multiple-barrier diffusion pathways. We found that the calculated diffusivity agrees well with the experimental measurement, thus justifying our theory, which is general for many other systems. © 2015 American Physical Society. | - |
dc.language | English | - |
dc.publisher | American Chemical Society | - |
dc.title | First-principles multiple-barrier diffusion theory: The case study of interstitial diffusion in CdTe | - |
dc.type | Article | - |
dc.identifier.doi | 10.1103/PhysRevB.91.075202 | - |
dc.identifier.scopusid | 2-s2.0-84923239333 | - |
dc.identifier.bibliographicCitation | Physical Review B, v.91, no.7 | - |
dc.description.isOpenAccess | FALSE | - |
dc.subject.keywordPlus | TOTAL-ENERGY CALCULATIONS | - |
dc.subject.keywordPlus | AB-INITIO | - |
dc.subject.keywordPlus | SELF-DIFFUSION | - |
dc.subject.keywordPlus | IMPURITY DIFFUSION | - |
dc.subject.keywordPlus | CONSTANTS | - |
dc.subject.keywordPlus | METALS | - |
dc.subject.keywordPlus | MODEL | - |
dc.citation.number | 7 | - |
dc.citation.title | Physical Review B | - |
dc.citation.volume | 91 | - |
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