Lattice dynamics of Al‐containing MAX‐phase carbides: a first‐principle study

Bai, Yinjuan; He, Xiaodong; Wang, Rongguo

doi:10.1002/jrs.4720

Cited by 25 publications

(29 citation statements)

References 79 publications

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“…1b, c. In both e-and m-structures, phonon band gaps are observed. The PPDOS of C atoms locate mainly above the gap, and PPDOS of Mo and Ga atoms are in lower energy range, which is consistent with the common features found in phonon spectra of other MAX phases [41][42][43]. However, noticeable difference in PPDOS for Ga atoms of two structures is observed.…”

Section: Resultssupporting

confidence: 88%

“…However, noticeable difference in PPDOS for Ga atoms of two structures is observed. A Ga-PPDOS peak appears around 8 THz in e-structure, but it shifts to lower frequency (about 5 THz) in m-structure, implying Ga atoms in e-structure are more strongly bound than those in m-structure [41]. Most importantly, unlike in the zig-zag structure where imaginary frequency modes appear apparently [11], in Fig.…”

Section: Resultsmentioning

confidence: 72%

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Possible new metastable Mo2Ga2C and its phase transition under pressure: a density functional prediction

Wang

Shi

et al. 2016

J Mater Sci

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The newly synthesized novel double-Ga layer nanolaminated carbide Mo 2 Ga 2 C is stimulating tremendous research interests. In the present exploration of Mo 2 Ga 2 C structure, another plausible metastable structure with close-packed Ga layers is predicted from density functional calculations. This new structure (denoted as m-structure) is slightly less stable by only 52 meV/atom than the experimentally determined structure (e-structure) with on-top stacked Ga layers. Importantly, this m-structure is dynamically stable from the calculated phonon dispersion. Moreover, the stability behavior of this m-structure under compression shows that possible phase transition from e-phase to m-phase could occur under a pressure above 24.3 GPa, which requires further experimental confirmation. Phase transition model is proposed, and the energy barrier for phase transition is further derived. The electronic structures show that Mo-C bonds and Ga-Ga bonds are weaker in metastable m-phase than in e-phase. During compression, more strengthening of Ga-Ga and Mo-Ga bonds and less weakening of Mo-Mo bonds in m-phase explain the stabilization of m-phase under pressure.

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Section: Resultssupporting

confidence: 88%

Section: Resultsmentioning

confidence: 72%

Possible new metastable Mo2Ga2C and its phase transition under pressure: a density functional prediction

Wang

Shi

et al. 2016

J Mater Sci

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“…Zr 2 AlC and Zr 3 AlC 2 were screened as stable MAX phases by Aryal et al according to the elastic and thermodynamic stability. Bai et al also confirmed the dynamic stability of Zr 2 AlC and Zr 3 AlC 2 by exhibiting their calculated phonons having no imaginary wave number. Last year, Lapauw et al synthesized Zr 2 AlC and Zr 3 AlC 2 by means of reactive hot pressing of a ZrH 2 , Al and C powder mixture.…”

Section: Introductionmentioning

confidence: 83%

“…The deficiency of the knowledge about these nanolaminates’ properties greatly limits the practical application of these materials. Density functional theory (DFT), as an essential research tool in material field, has gained a series of achievements in the exploration of MAX phase and predicted plenty of properties . However, the investigations on the Zr–Al–C system are still deficient.…”

Section: Introductionmentioning

confidence: 99%

Elastic, mechanical, electronic, and defective properties of Zr–Al–C nanolaminates from first principles

et al. 2017

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By means of first principles calculations, Zr–Al–C nanolaminates have been studied in the aspects of chemical bonding, elastic properties, mechanical properties, electronic structures, and vacancy stabilities. Although the investigated Zr–Al–C nanolaminates show crystallographic similarities, their predicated properties are very different. For (ZrC)nAl3C2 (n = 2, 3, 4), the Zr–C bond adjacent to the Al–C slab with the C atom intercalated in the Zr layers is the strongest, but the one with the C atom intercalated between the Zr layer and Al layer is the weakest. In contrast, the situation for (ZrC)nAl4C3 (n = 2, 3) is just the opposite. For Zr–Al–C nanolaminates, the calculated bulk, shear and Young's modulus increase in the sequence of Zr2AlC < Zr3AlC2 < Zr2Al4C5 < Zr3Al4C6 < Zr2Al3C4 < Zr3Al3C5 < Zr4Al3C6. The (ZrC)nAl3C2 (n = 2, 3, 4) series exhibit the most outstanding elastic properties. In the presence of the external pressure, the bulk and shear moduli exhibit a linear response to the pressure, except for Zr2AlC and Zr3AlC2, both of which belong to the so‐called MAX phases. The two materials also exhibit very distinct properties in the strain‐stress relationship, electronic structures and vacancy stabilities. As the intercalated Al layers increase, the formation energy of VZr and VAl increases, while the formation energy of VC decreases.

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“…Bai et al . carried out a first principles studys of the lattice dynamics of Al‐containing MAX‐phase carbides . Lambruschi and co‐workers reported a study of the Raman spectroscopy of CaM 2+ Ge 2 O 6 (M 2+ = Mg, Mn, Fe, Co, Ni, Zn) clinopyroxenes .…”

Section: Solid‐state Studiesmentioning

confidence: 99%

Recent advances in linear and non‐linear Raman spectroscopy. Part X

Nafie

2016

J Raman Spectroscopy

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This review, published annually, provides an overview of advances in the field of Raman spectroscopy as found in papers published in the preceding calendar year in the Journal of Raman Spectroscopy (JRS), as well as in trends over the past decade across journals that have published papers important to the field of Raman spectroscopy. This information is obtained from statistical data on article counts obtained from Thomson Reuters ISI Web of Science Core Collection by year and by subfield of Raman spectroscopy. Additional information is gleaned from presentations at the XXV International Conference on Raman Spectroscopy (ICORS 2016) in Forteleza, Brazil in August 2016 and those featuring Raman scattering at SCIX 2016 organized by the Federation of Analytical Chemistry and Spectroscopy Societies (FACSS) in Minneapolis, Minnesota, USA in September 2016. Coverage is also provided for topics from the conference ECONOS 2016 held in April in Göteborg, Sweden and GeoRaman 2016 in June in Novosibirsk, Russia. Finally, papers published in JRS in 2015 are highlighted and arragned by topics at the frontier of Raman spectroscopy. From these various perspectives, it is clear that Raman spectroscopy continues to be a rapidly expanding field that provides sensitive photonic information of matter at the molecular level in an ever‐widening arena of novel applications. Copyright © 2016 John Wiley & Sons, Ltd.

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Lattice dynamics of Al‐containing MAX‐phase carbides: a first‐principle study

Cited by 25 publications

References 79 publications

Possible new metastable Mo2Ga2C and its phase transition under pressure: a density functional prediction

Possible new metastable Mo2Ga2C and its phase transition under pressure: a density functional prediction

Elastic, mechanical, electronic, and defective properties of Zr–Al–C nanolaminates from first principles

Recent advances in linear and non‐linear Raman spectroscopy. Part X

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