Malik, Ali Muhammad ; Rohrer, Jochen ; Albe, Karsten (2023)
Theoretical study of thermodynamic and magnetic properties of transition metal carbide and nitride MAX phases.
In: Physical Review Materials, 7 (4)
doi: 10.1103/PhysRevMaterials.7.044408
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
We systematically perform density-functional theory (DFT) calculations for all possible Mn+1AXn (MAX) phases with transition metal M=Sc to Au (excluding Tc), A in group IIIA-IVA, X=C, N, and n=1,2,3, a total of about 1200 systems. The thermodynamic stability is determined by comparing the formation enthalpy (at 0 K) against all possible combinations of unary, binary, and ternary boundary phases (available from online DFT databases). Thereby, we identify 124 so far unknown phases (in terms of both experimental synthesis and other theoretical predictions), of which 54 are carbides and 70 are nitrides. Among all stable MAX phases, we identify nine with magnetic properties. In addition to already known and synthesized magnetic phases (Cr2AlC, Cr2GeC, Cr2GaN, and Mn2GaC), we predict five more MAX phases with magnetic ordering [Mn2A(=Ge, Sn)C, Cr3A(=Ga, Ge)N2, and Cr4A(=Ge)N3]. Evaluating previously suggested descriptors for the stability of MAX phases [valence electron concentrations (VECs), differences in atomic radius difference ΔRat, and differences in electronegativities Δχ], we find that ΔRat does not correlate with stability and stable phases are characterized by VEC<5.5, Δχ>1.5. The reverse is, however, not true; for example, a MAX phase with VEC<5.5 and Δχ>1.5 is not necessarily stable.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2023 |
| Autor(en): | Malik, Ali Muhammad ; Rohrer, Jochen ; Albe, Karsten |
| Art des Eintrags: | Bibliographie |
| Titel: | Theoretical study of thermodynamic and magnetic properties of transition metal carbide and nitride MAX phases |
| Sprache: | Englisch |
| Publikationsjahr: | 17 April 2023 |
| Verlag: | American Physical Society |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Physical Review Materials |
| Jahrgang/Volume einer Zeitschrift: | 7 |
| (Heft-)Nummer: | 4 |
| Kollation: | 10 Seiten |
| DOI: | 10.1103/PhysRevMaterials.7.044408 |
| Kurzbeschreibung (Abstract): | We systematically perform density-functional theory (DFT) calculations for all possible Mn+1AXn (MAX) phases with transition metal M=Sc to Au (excluding Tc), A in group IIIA-IVA, X=C, N, and n=1,2,3, a total of about 1200 systems. The thermodynamic stability is determined by comparing the formation enthalpy (at 0 K) against all possible combinations of unary, binary, and ternary boundary phases (available from online DFT databases). Thereby, we identify 124 so far unknown phases (in terms of both experimental synthesis and other theoretical predictions), of which 54 are carbides and 70 are nitrides. Among all stable MAX phases, we identify nine with magnetic properties. In addition to already known and synthesized magnetic phases (Cr2AlC, Cr2GeC, Cr2GaN, and Mn2GaC), we predict five more MAX phases with magnetic ordering [Mn2A(=Ge, Sn)C, Cr3A(=Ga, Ge)N2, and Cr4A(=Ge)N3]. Evaluating previously suggested descriptors for the stability of MAX phases [valence electron concentrations (VECs), differences in atomic radius difference ΔRat, and differences in electronegativities Δχ], we find that ΔRat does not correlate with stability and stable phases are characterized by VEC<5.5, Δχ>1.5. The reverse is, however, not true; for example, a MAX phase with VEC<5.5 and Δχ>1.5 is not necessarily stable. |
| Freie Schlagworte: | CRC/TRR 270, Hysteresis design of magnetic materials for efficient energy conversion, HoMMage, Project No. 405553726 |
| ID-Nummer: | Artikel-ID: 044408 |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung Zentrale Einrichtungen Zentrale Einrichtungen > Hochschulrechenzentrum (HRZ) |
| Hinterlegungsdatum: | 21 Apr 2023 05:23 |
| Letzte Änderung: | 06 Nov 2024 13:00 |
| PPN: | 507202872 |
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