Matches in SemOpenAlex for { <https://semopenalex.org/work/W3200808664> ?p ?o ?g. }
- W3200808664 endingPage "2755" @default.
- W3200808664 startingPage "2747" @default.
- W3200808664 abstract "In this work, a global search for crystal structures of ternary Mg–Sc–H hydrides (MgxScyHz) under high pressure (100 ≤ P ≤ 200 GPa) was performed using the evolutionary algorithm and first-principles calculations. On their basis, we computed the thermodynamic convex hull and pressure-dependent phase diagram of MgxScyHz for a wide range of compositions (x + y = 2, 3, 4 and z = 2–12, 14, 16, 18). Our crystal structure search and convex hull analysis revealed no thermodynamically stable compounds in the hydrogen-rich range (z/(x + y) ⩾ 4). On the other hand, we identified the crystal structures of four thermodynamically stable compounds in the hydrogen-middle range (3 ≤ z/(x + y) < 4), that is, R3̅m-MgScH6, C2/m-Mg2ScH10, Immm-MgSc2H9, and Pm3̅m-Mg(ScH4)3. Their superconducting transition temperatures were computationally predicted by the McMillan formula combined with first-principles phonon calculations. They were found to exhibit superconductivity; among them, R3̅m-MgScH6 was predicted to have the highest Tc (i.e., 41 K) at 100 GPa." @default.
- W3200808664 created "2021-09-27" @default.
- W3200808664 creator A5002511818 @default.
- W3200808664 creator A5006692835 @default.
- W3200808664 creator A5021444279 @default.
- W3200808664 creator A5042808676 @default.
- W3200808664 creator A5048160127 @default.
- W3200808664 creator A5053672604 @default.
- W3200808664 creator A5087678752 @default.
- W3200808664 date "2022-01-26" @default.
- W3200808664 modified "2023-10-14" @default.
- W3200808664 title "High-Pressure Mg–Sc–H Phase Diagram and Its Superconductivity from First-Principles Calculations" @default.
- W3200808664 cites W1680779285 @default.
- W3200808664 cites W1760743999 @default.
- W3200808664 cites W1774251011 @default.
- W3200808664 cites W1970127494 @default.
- W3200808664 cites W1979544533 @default.
- W3200808664 cites W1981368803 @default.
- W3200808664 cites W1992985800 @default.
- W3200808664 cites W1995383564 @default.
- W3200808664 cites W1996029583 @default.
- W3200808664 cites W2007395042 @default.
- W3200808664 cites W2021313267 @default.
- W3200808664 cites W2023318629 @default.
- W3200808664 cites W2023650166 @default.
- W3200808664 cites W2028056984 @default.
- W3200808664 cites W2028986388 @default.
- W3200808664 cites W2034203770 @default.
- W3200808664 cites W2051120893 @default.
- W3200808664 cites W2071078888 @default.
- W3200808664 cites W2072009663 @default.
- W3200808664 cites W2072522903 @default.
- W3200808664 cites W2076770459 @default.
- W3200808664 cites W2079105963 @default.
- W3200808664 cites W2082187021 @default.
- W3200808664 cites W2083222334 @default.
- W3200808664 cites W2087698390 @default.
- W3200808664 cites W2094068052 @default.
- W3200808664 cites W2099764866 @default.
- W3200808664 cites W2120145199 @default.
- W3200808664 cites W2124820885 @default.
- W3200808664 cites W2146600796 @default.
- W3200808664 cites W2230110036 @default.
- W3200808664 cites W2315939370 @default.
- W3200808664 cites W2320854343 @default.
- W3200808664 cites W2332338239 @default.
- W3200808664 cites W2471710444 @default.
- W3200808664 cites W2480694134 @default.
- W3200808664 cites W2681350253 @default.
- W3200808664 cites W2753773550 @default.
- W3200808664 cites W2756378891 @default.
- W3200808664 cites W2766212907 @default.
- W3200808664 cites W2792071827 @default.
- W3200808664 cites W2807516630 @default.
- W3200808664 cites W2899007123 @default.
- W3200808664 cites W2950411965 @default.
- W3200808664 cites W2999179742 @default.
- W3200808664 cites W3008003211 @default.
- W3200808664 cites W3047070969 @default.
- W3200808664 cites W3084440056 @default.
- W3200808664 cites W3098955174 @default.
- W3200808664 cites W3101095095 @default.
- W3200808664 cites W3102608155 @default.
- W3200808664 cites W3104116474 @default.
- W3200808664 cites W3114811613 @default.
- W3200808664 cites W3120955914 @default.
- W3200808664 cites W3134814034 @default.
- W3200808664 cites W3155612668 @default.
- W3200808664 cites W3163562293 @default.
- W3200808664 cites W3165574679 @default.
- W3200808664 cites W3176962364 @default.
- W3200808664 cites W3204800563 @default.
- W3200808664 cites W4206411422 @default.
- W3200808664 cites W4245643241 @default.
- W3200808664 doi "https://doi.org/10.1021/acs.jpcc.1c08743" @default.
- W3200808664 hasPublicationYear "2022" @default.
- W3200808664 type Work @default.
- W3200808664 sameAs 3200808664 @default.
- W3200808664 citedByCount "13" @default.
- W3200808664 countsByYear W32008086642022 @default.
- W3200808664 countsByYear W32008086642023 @default.
- W3200808664 crossrefType "journal-article" @default.
- W3200808664 hasAuthorship W3200808664A5002511818 @default.
- W3200808664 hasAuthorship W3200808664A5006692835 @default.
- W3200808664 hasAuthorship W3200808664A5021444279 @default.
- W3200808664 hasAuthorship W3200808664A5042808676 @default.
- W3200808664 hasAuthorship W3200808664A5048160127 @default.
- W3200808664 hasAuthorship W3200808664A5053672604 @default.
- W3200808664 hasAuthorship W3200808664A5087678752 @default.
- W3200808664 hasBestOaLocation W32008086642 @default.
- W3200808664 hasConcept C112680207 @default.
- W3200808664 hasConcept C115624301 @default.
- W3200808664 hasConcept C121332964 @default.
- W3200808664 hasConcept C185592680 @default.
- W3200808664 hasConcept C192562407 @default.
- W3200808664 hasConcept C199360897 @default.
- W3200808664 hasConcept C206194317 @default.
- W3200808664 hasConcept C2524010 @default.