Matches in SemOpenAlex for { <https://semopenalex.org/work/W3025967547> ?p ?o ?g. }
Showing items 1 to 73 of
73
with 100 items per page.
- W3025967547 abstract "Using first principles structure searching with density-functional theory (DFT) we identify a novel $Fmbar{3}m$ phase of Cu$_2$P and two low-lying metastable structures, an $Ibar{4}3d$-Cu$_3$P phase, and a $Cm$-Cu$_3$P$_{11}$ phase. The computed pair distribution function of the novel $Cm$-Cu$_3$P$_{11}$ phase shows its structural similarity to the experimentally identified $Cm$-Cu$_2$P$_7$ phase. The relative stability of all Cu-P phases at finite temperatures is determined by calculating the Gibbs free energy using vibrational effects from phonon modes at 0 K. From this, a finite-temperature convex hull is created, on which $Fmbar{3}m$-Cu$_2$P is dynamically stable and the Cu$_{3-x}$P ($x < 1$) defect phase $Cmc2_1$-Cu$_8$P$_3$ remains metastable (within 10 meV/atom of the convex hull) across a temperature range from 0 K to 600 K. Both CuP$_2$ and Cu$_3$P exhibit theoretical gravimetric capacities higher than contemporary graphite anodes for Li-ion batteries; the predicted Cu$_2$P phase has a theoretical gravimetric capacity of 508 mAh/g as a Li-ion battery electrode, greater than both Cu$_3$P (363 mAh/g) and graphite (372 mAh/g). Cu$_2$P is also predicted to be both non-magnetic and metallic, which should promote efficient electron transfer in the anode. Cu$_2$P's favorable properties as a metallic, high-capacity material suggest its use as a future conversion anode for Li-ion batteries; with a volume expansion of 99 % during complete cycling, Cu$_2$P anodes could be more durable than other conversion anodes in the Cu-P system with volume expansions greater than 150 %." @default.
- W3025967547 created "2020-05-21" @default.
- W3025967547 creator A5074236095 @default.
- W3025967547 creator A5082700445 @default.
- W3025967547 creator A5089651976 @default.
- W3025967547 date "2020-05-11" @default.
- W3025967547 modified "2023-09-27" @default.
- W3025967547 title "Novel Phases of Copper Phosphides from Computational Structure Searches" @default.
- W3025967547 hasPublicationYear "2020" @default.
- W3025967547 type Work @default.
- W3025967547 sameAs 3025967547 @default.
- W3025967547 citedByCount "0" @default.
- W3025967547 crossrefType "posted-content" @default.
- W3025967547 hasAuthorship W3025967547A5074236095 @default.
- W3025967547 hasAuthorship W3025967547A5082700445 @default.
- W3025967547 hasAuthorship W3025967547A5089651976 @default.
- W3025967547 hasConcept C113196181 @default.
- W3025967547 hasConcept C121332964 @default.
- W3025967547 hasConcept C146477669 @default.
- W3025967547 hasConcept C147597530 @default.
- W3025967547 hasConcept C152365726 @default.
- W3025967547 hasConcept C178790620 @default.
- W3025967547 hasConcept C185592680 @default.
- W3025967547 hasConcept C191897082 @default.
- W3025967547 hasConcept C192562407 @default.
- W3025967547 hasConcept C43617362 @default.
- W3025967547 hasConcept C44280652 @default.
- W3025967547 hasConcept C544778455 @default.
- W3025967547 hasConcept C8010536 @default.
- W3025967547 hasConcept C96278889 @default.
- W3025967547 hasConcept C97355855 @default.
- W3025967547 hasConceptScore W3025967547C113196181 @default.
- W3025967547 hasConceptScore W3025967547C121332964 @default.
- W3025967547 hasConceptScore W3025967547C146477669 @default.
- W3025967547 hasConceptScore W3025967547C147597530 @default.
- W3025967547 hasConceptScore W3025967547C152365726 @default.
- W3025967547 hasConceptScore W3025967547C178790620 @default.
- W3025967547 hasConceptScore W3025967547C185592680 @default.
- W3025967547 hasConceptScore W3025967547C191897082 @default.
- W3025967547 hasConceptScore W3025967547C192562407 @default.
- W3025967547 hasConceptScore W3025967547C43617362 @default.
- W3025967547 hasConceptScore W3025967547C44280652 @default.
- W3025967547 hasConceptScore W3025967547C544778455 @default.
- W3025967547 hasConceptScore W3025967547C8010536 @default.
- W3025967547 hasConceptScore W3025967547C96278889 @default.
- W3025967547 hasConceptScore W3025967547C97355855 @default.
- W3025967547 hasLocation W30259675471 @default.
- W3025967547 hasOpenAccess W3025967547 @default.
- W3025967547 hasPrimaryLocation W30259675471 @default.
- W3025967547 hasRelatedWork W1945977022 @default.
- W3025967547 hasRelatedWork W1986215420 @default.
- W3025967547 hasRelatedWork W1994936253 @default.
- W3025967547 hasRelatedWork W2017461402 @default.
- W3025967547 hasRelatedWork W2298008491 @default.
- W3025967547 hasRelatedWork W2299350385 @default.
- W3025967547 hasRelatedWork W2361553671 @default.
- W3025967547 hasRelatedWork W2364004223 @default.
- W3025967547 hasRelatedWork W2504572056 @default.
- W3025967547 hasRelatedWork W2577794074 @default.
- W3025967547 hasRelatedWork W2782309655 @default.
- W3025967547 hasRelatedWork W2794727265 @default.
- W3025967547 hasRelatedWork W2911887713 @default.
- W3025967547 hasRelatedWork W2944486636 @default.
- W3025967547 hasRelatedWork W2951266650 @default.
- W3025967547 hasRelatedWork W2952184179 @default.
- W3025967547 hasRelatedWork W2957481397 @default.
- W3025967547 hasRelatedWork W3033931853 @default.
- W3025967547 hasRelatedWork W3119767094 @default.
- W3025967547 hasRelatedWork W3132007263 @default.
- W3025967547 isParatext "false" @default.
- W3025967547 isRetracted "false" @default.
- W3025967547 magId "3025967547" @default.
- W3025967547 workType "article" @default.