FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2804355746> ?p ?o ?g. }

• W2804355746 abstract "The first-principles calculation of many material properties, in particular related to defects and disorder, starts with the relaxation of the atomic positions of the system under investigation. This procedure is routine for nonmagnetic and magnetically ordered materials. However, when it comes to magnetically disordered systems, in particular the paramagnetic phase of magnetic materials, it is not clear how the relaxation procedure should be performed or which geometry should be used. Here we propose a method for the structural relaxation of magnetic materials in the paramagnetic regime, in an adiabatic fast-magnetism approximation within the disordered local moment (DLM) picture in the framework of density functional theory. The method is straightforward to implement using any $abphantom{rule{4pt}{0ex}}initio$ code that allows for structural relaxations. We illustrate the importance of considering the disordered magnetic state during lattice relaxations by calculating formation energies and geometries for an Fe vacancy and C insterstitial atom in body-centered cubic (bcc) Fe as well as bcc ${mathrm{Fe}}_{1ensuremath{-}x}{mathrm{Cr}}_{x}$ random alloys in the paramagnetic state. In the vacancy case, the nearest neighbors to the vacancy relax toward the vacancy of 0.14 AA{} ($ensuremath{-}5%$ of the ideal bcc nearest-neighbor distance), which is twice as large as the relaxation in the ferromagnetic case. The vacancy formation energy calculated in the DLM state on these positions is 1.60 eV, which corresponds to a reduction of about 0.1 eV compared to the formation energy calculated using DLM but on ferromagnetic-relaxed positions. The carbon interstitial formation energy is found to be 0.41 eV when the DLM relaxed positions are used, as compared to 0.59 eV when the FM-relaxed positions are employed. For bcc ${mathrm{Fe}}_{0.5}{mathrm{Cr}}_{0.5}$ alloys, the mixing enthalpy is reduced by 5 meV/atom, or about 10%, when the DLM state relaxation is considered, as compared to positions relaxed in the ferromagnetic state." @default.
• W2804355746 created "2018-06-01" @default.
• W2804355746 creator A5043703944 @default.
• W2804355746 creator A5072294019 @default.
• W2804355746 date "2018-08-30" @default.
• W2804355746 modified "2023-09-30" @default.
• W2804355746 title "Lattice relaxations in disordered Fe-based materials in the paramagnetic state from first principles" @default.
• W2804355746 cites W1602127108 @default.
• W2804355746 cites W1963934009 @default.
• W2804355746 cites W1970127494 @default.
• W2804355746 cites W1970654491 @default.
• W2804355746 cites W1978074416 @default.
• W2804355746 cites W1979544533 @default.
• W2804355746 cites W1980370048 @default.
• W2804355746 cites W1981368803 @default.
• W2804355746 cites W1985264038 @default.
• W2804355746 cites W1990691277 @default.
• W2804355746 cites W1993581742 @default.
• W2804355746 cites W1998602731 @default.
• W2804355746 cites W1998979508 @default.
• W2804355746 cites W1999934302 @default.
• W2804355746 cites W2003500220 @default.
• W2804355746 cites W2004133482 @default.
• W2804355746 cites W2007395042 @default.
• W2804355746 cites W2008778495 @default.
• W2804355746 cites W2012743673 @default.
• W2804355746 cites W2016368888 @default.
• W2804355746 cites W2017120623 @default.
• W2804355746 cites W2025131202 @default.
• W2804355746 cites W2028661136 @default.
• W2804355746 cites W2034152217 @default.
• W2804355746 cites W2036113194 @default.
• W2804355746 cites W2043374340 @default.
• W2804355746 cites W2043649997 @default.
• W2804355746 cites W2045196224 @default.
• W2804355746 cites W2052875750 @default.
• W2804355746 cites W2055873268 @default.
• W2804355746 cites W2063517522 @default.
• W2804355746 cites W2065920254 @default.
• W2804355746 cites W2065976400 @default.
• W2804355746 cites W2070069619 @default.
• W2804355746 cites W2070932003 @default.
• W2804355746 cites W2071365242 @default.
• W2804355746 cites W2082678496 @default.
• W2804355746 cites W2083222334 @default.
• W2804355746 cites W2084952396 @default.
• W2804355746 cites W2087746617 @default.
• W2804355746 cites W2293452066 @default.
• W2804355746 cites W2326237784 @default.
• W2804355746 cites W2331500709 @default.
• W2804355746 cites W2431602657 @default.
• W2804355746 cites W320054999 @default.
• W2804355746 cites W4245317344 @default.
• W2804355746 cites W832976576 @default.
• W2804355746 doi "https://doi.org/10.1103/physrevb.98.064105" @default.
• W2804355746 hasPublicationYear "2018" @default.
• W2804355746 type Work @default.
• W2804355746 sameAs 2804355746 @default.
• W2804355746 citedByCount "18" @default.
• W2804355746 countsByYear W28043557462019 @default.
• W2804355746 countsByYear W28043557462020 @default.
• W2804355746 countsByYear W28043557462021 @default.
• W2804355746 countsByYear W28043557462022 @default.
• W2804355746 countsByYear W28043557462023 @default.
• W2804355746 crossrefType "journal-article" @default.
• W2804355746 hasAuthorship W2804355746A5043703944 @default.
• W2804355746 hasAuthorship W2804355746A5072294019 @default.
• W2804355746 hasBestOaLocation W28043557462 @default.
• W2804355746 hasConcept C114221277 @default.
• W2804355746 hasConcept C121332964 @default.
• W2804355746 hasConcept C124712363 @default.
• W2804355746 hasConcept C149635348 @default.
• W2804355746 hasConcept C152365726 @default.
• W2804355746 hasConcept C15744967 @default.
• W2804355746 hasConcept C183971685 @default.
• W2804355746 hasConcept C192562407 @default.
• W2804355746 hasConcept C197162081 @default.
• W2804355746 hasConcept C24890656 @default.
• W2804355746 hasConcept C26873012 @default.
• W2804355746 hasConcept C2776029896 @default.
• W2804355746 hasConcept C2781204021 @default.
• W2804355746 hasConcept C2781442258 @default.
• W2804355746 hasConcept C32909587 @default.
• W2804355746 hasConcept C41008148 @default.
• W2804355746 hasConcept C54553102 @default.
• W2804355746 hasConcept C58312451 @default.
• W2804355746 hasConcept C62520636 @default.
• W2804355746 hasConcept C77805123 @default.
• W2804355746 hasConcept C82217956 @default.
• W2804355746 hasConceptScore W2804355746C114221277 @default.
• W2804355746 hasConceptScore W2804355746C121332964 @default.
• W2804355746 hasConceptScore W2804355746C124712363 @default.
• W2804355746 hasConceptScore W2804355746C149635348 @default.
• W2804355746 hasConceptScore W2804355746C152365726 @default.
• W2804355746 hasConceptScore W2804355746C15744967 @default.
• W2804355746 hasConceptScore W2804355746C183971685 @default.
• W2804355746 hasConceptScore W2804355746C192562407 @default.
• W2804355746 hasConceptScore W2804355746C197162081 @default.
• W2804355746 hasConceptScore W2804355746C24890656 @default.
• W2804355746 hasConceptScore W2804355746C26873012 @default.

• next