Matches in SemOpenAlex for { <https://semopenalex.org/work/W4280491179> ?p ?o ?g. }
- W4280491179 endingPage "102032" @default.
- W4280491179 startingPage "102032" @default.
- W4280491179 abstract "MAX phase family has been extended by the addition of late transition metals at the A-site with the expectation of diverse functional properties. Here, we present our systematic density functional investigation on the thermodynamic and phonon stabilities, elastic properties, including elastic constants, elastic moduli and elastic anisotropy of newly synthesized Ti2ZnX (X = C, N) phases in comparison with conventional Ti2AlX (X = C, N). Due to the smaller size of N as compared to C, the unit cell dimension is reduced when C atoms are replaced by N atoms at the X-site. The Ti2ZnC and Ti2ZnN are stable at the equilibrium volume of 110.84 Å3 and 105.70 Å3. The thermodynamic, mechanical and dynamical stabilities are validated by estimating the formation energies, elastic constants and phonon dispersions, respectively. The elastic properties of Ti2ZnN are less anisotropic as compared to those of Ti2ZnC. To understand the thin-film characteristics in Ti2ZnX, the surface properties with (001)-terminated slabs are investigated. Both Ti2ZnX bulk and (001)-surfaces exhibit metal-like electronic structures. There is a strong covalent bonding between Ti-X and Ti-Zn atoms confirmed by the charge density map and Mulliken population analysis. Additional states are generated at the Fermi level (EF) due to the unusual d-p states hybridization between Ti and Zn atoms. The anisotropy in chemical bonding is confirmed by the cleavage energy difference between Ti-X and Ti-Zn. Here, Ti(X)-001 and Zn-001 terminations are stable surfaces; however, in terms of chemical potentials, Zn-001 termination is the most favourable in Ti2ZnX." @default.
- W4280491179 created "2022-05-22" @default.
- W4280491179 creator A5007729484 @default.
- W4280491179 creator A5066044128 @default.
- W4280491179 creator A5071500203 @default.
- W4280491179 creator A5082421802 @default.
- W4280491179 creator A5083909838 @default.
- W4280491179 creator A5085163321 @default.
- W4280491179 date "2022-07-01" @default.
- W4280491179 modified "2023-10-15" @default.
- W4280491179 title "Verification of stability and unraveling the electronic and physical properties of bulk and (001)-surfaces of newly synthesized Ti2ZnX (X = C, N) MAX phases" @default.
- W4280491179 cites W1577365476 @default.
- W4280491179 cites W1597841398 @default.
- W4280491179 cites W1613484687 @default.
- W4280491179 cites W1626120570 @default.
- W4280491179 cites W1671939308 @default.
- W4280491179 cites W1784263311 @default.
- W4280491179 cites W1968884381 @default.
- W4280491179 cites W1971263394 @default.
- W4280491179 cites W1973220086 @default.
- W4280491179 cites W1977785466 @default.
- W4280491179 cites W1977994176 @default.
- W4280491179 cites W1981368803 @default.
- W4280491179 cites W1985113603 @default.
- W4280491179 cites W1986147552 @default.
- W4280491179 cites W1988080928 @default.
- W4280491179 cites W1994444120 @default.
- W4280491179 cites W1999572552 @default.
- W4280491179 cites W1999772478 @default.
- W4280491179 cites W2002407962 @default.
- W4280491179 cites W2003857176 @default.
- W4280491179 cites W2006570086 @default.
- W4280491179 cites W2011873992 @default.
- W4280491179 cites W2014451195 @default.
- W4280491179 cites W2014952311 @default.
- W4280491179 cites W2026783234 @default.
- W4280491179 cites W2030460019 @default.
- W4280491179 cites W2037535495 @default.
- W4280491179 cites W2041077290 @default.
- W4280491179 cites W2085884775 @default.
- W4280491179 cites W2088925839 @default.
- W4280491179 cites W2098432400 @default.
- W4280491179 cites W2139461656 @default.
- W4280491179 cites W2147804142 @default.
- W4280491179 cites W2152582037 @default.
- W4280491179 cites W2252521955 @default.
- W4280491179 cites W2318600235 @default.
- W4280491179 cites W2485620136 @default.
- W4280491179 cites W2510292900 @default.
- W4280491179 cites W2559277480 @default.
- W4280491179 cites W2574394697 @default.
- W4280491179 cites W2610583468 @default.
- W4280491179 cites W2624802277 @default.
- W4280491179 cites W2765402701 @default.
- W4280491179 cites W2783718694 @default.
- W4280491179 cites W2788359723 @default.
- W4280491179 cites W2883758216 @default.
- W4280491179 cites W2891637113 @default.
- W4280491179 cites W2910661850 @default.
- W4280491179 cites W2943022637 @default.
- W4280491179 cites W2958122238 @default.
- W4280491179 cites W2963173413 @default.
- W4280491179 cites W2970730436 @default.
- W4280491179 cites W2978560731 @default.
- W4280491179 cites W3023257487 @default.
- W4280491179 cites W3044869896 @default.
- W4280491179 cites W3094582095 @default.
- W4280491179 cites W3096399961 @default.
- W4280491179 cites W3096432640 @default.
- W4280491179 cites W3103457176 @default.
- W4280491179 cites W3112332389 @default.
- W4280491179 cites W3127525966 @default.
- W4280491179 cites W3129059530 @default.
- W4280491179 cites W3136059665 @default.
- W4280491179 cites W3156403601 @default.
- W4280491179 cites W3158315128 @default.
- W4280491179 cites W3170519748 @default.
- W4280491179 cites W3197052816 @default.
- W4280491179 cites W3199924902 @default.
- W4280491179 cites W3204810550 @default.
- W4280491179 cites W3207006155 @default.
- W4280491179 cites W3207176637 @default.
- W4280491179 cites W3209717352 @default.
- W4280491179 cites W3210383244 @default.
- W4280491179 cites W3212499030 @default.
- W4280491179 cites W4206377801 @default.
- W4280491179 cites W4220820043 @default.
- W4280491179 cites W4323649873 @default.
- W4280491179 doi "https://doi.org/10.1016/j.surfin.2022.102032" @default.
- W4280491179 hasPublicationYear "2022" @default.
- W4280491179 type Work @default.
- W4280491179 citedByCount "3" @default.
- W4280491179 countsByYear W42804911792022 @default.
- W4280491179 countsByYear W42804911792023 @default.
- W4280491179 crossrefType "journal-article" @default.
- W4280491179 hasAuthorship W4280491179A5007729484 @default.
- W4280491179 hasAuthorship W4280491179A5066044128 @default.
- W4280491179 hasAuthorship W4280491179A5071500203 @default.