Pressure-induced structural phase transition in transition metal carbides TMC (TM = Ru, Rh, Pd, Os, Ir, Pt): a DFT study

2017 ◽  
Vol 98 (7) ◽  
pp. 541-559 ◽  
Author(s):  
M. Manikandan ◽  
R. Rajeswarapalanichamy ◽  
K. Iyakutti
Keyword(s):  
Phase Transition ◽  
Transition Metal ◽  
Structural Phase Transition ◽  
Structural Phase ◽  
Dft Study ◽  
Metal Carbides ◽  
Transition Metal Carbides

A structural phase transition in NaTaOGeO4 and its relation to phase transitions in titanite

2007 ◽  
Vol 63 (4) ◽  
pp. 545-550 ◽  
Author(s):  
Thomas Malcherek
Keyword(s):  
Phase Transition ◽  
Phase Transitions ◽  
Transition Metal ◽  
Structural Phase Transition ◽  
Order Parameter ◽  
Diffuse Scattering ◽  
Structural Phase ◽  
Group Symmetry ◽  
Critical Temperatures ◽  
Symmetry Properties

A structural phase transition from space-group symmetry P21/c to C2/c is reported for NaTaOGeO4 (NTGO). The critical temperature has been located at T c = 116 K, based on the appearance of sharp diffraction maxima at positions h + k = 2n + 1 of reciprocal space on cooling below this temperature. Strongly anisotropic diffuse scattering in sheets normal to [001] is observable for T > T c and persists up to ambient temperature. Similarities to phase transitions observed in other compounds of the titanite structure type are discussed. The symmetry properties of these phase transitions are reassessed on the basis of the structural data available. The primary order parameter is identified with the displacement of the transition metal cation M (M = Ta in NTGO) away from the centre of symmetry that it nominally occupies in the paraphase. The order parameter transforms as the Y_{2}^{-} representation. The anisotropic diffuse scattering is attributed to the one-dimensional correlation of local M displacements parallel to the direction of chains of trans-corner-sharing MO6 octahedra. The critical temperatures of the isomorphous phase transitions in various titanite-type compounds depend linearly on the squared transition-metal displacement measured in the ordered P21/c phase.

Proposing the prospects of Ti3CN transition metal carbides (MXenes) as anodes of Li-ion batteries: a DFT study

2016 ◽  
Vol 18 (48) ◽  
pp. 32937-32943 ◽  
Author(s):  
Xingzhu Chen ◽  
Zhouzhou Kong ◽  
Neng Li ◽  
Xiujian Zhao ◽  
Chenghua Sun
Keyword(s):  
Transition Metal ◽  
Dft Study ◽  
Li Ion Batteries ◽  
Metal Carbides ◽  
Black Line ◽  
Transition Metal Carbides ◽  
Migration Pathway ◽  
Energy Profiles ◽  
Li Ion ◽  
Red Line

The Li migration pathway and the corresponding energy profiles on the C-side (black line) and the N-side (red line) of MXene.

Prediction of T- and H-Phase Two-Dimensional Transition-Metal Carbides/Nitrides and Their Semiconducting-Metallic Phase Transition

ChemPhysChem ◽  
2017 ◽  
Vol 18 (14) ◽  
pp. 1897-1902 ◽  
Author(s):  
Chi Chen ◽  
Xiao Ji ◽  
Kui Xu ◽  
Bao Zhang ◽  
Ling Miao ◽  
...  
Keyword(s):  
Phase Transition ◽  
Transition Metal ◽  
Metallic Phase ◽  
Two Dimensional ◽  
Metal Carbides ◽  
Transition Metal Carbides

scholarly journals Magnetic phase transition from paramagnetic in Nb2AlC-MAX to superconductivity-like diamagnetic in Nb2C-MXene: an experimental and computational analysis

RSC Advances ◽  
2020 ◽  
Vol 10 (43) ◽  
pp. 25669-25678 ◽  
Author(s):  
Zaheer Ud Din Babar ◽  
Jameela Fatheema ◽  
Nimrah Arif ◽  
M. S. Anwar ◽  
Sundus Gul ◽  
...  
Keyword(s):  
Phase Transition ◽  
Transition Metal ◽  
Magnetic Phase Transition ◽  
Computational Analysis ◽  
Magnetic Phase ◽  
2D Materials ◽  
Two Dimensional ◽  
Metal Carbides ◽  
Transition Metal Carbides ◽  
The Family

Transition metal carbides (TMCs) have recently emerged as competent members among the family of two-dimensional (2D) materials, owing to their promising applications.

Structural phase transition of refractory metal carbides at high pressure

2014 ◽  
Vol 92 (5) ◽  
pp. 415-419 ◽  
Author(s):  
Bhoopendra Dhar Diwan
Keyword(s):  
Phase Transition ◽  
Structural Properties ◽  
Structural Phase Transition ◽  
Refractory Metal ◽  
Structural Phase ◽  
Metal Carbides ◽  
Type Phase ◽  
Reported Data ◽  
Three Body ◽  
Force Potential

There has been significant concern in analyzing the structural stability, structural properties, and pressure-induced structural phase transition of refractory metal carbides, RC (R = Ti, Zr, Hf, V, Nb, and Ta), by using the three-body force potential model calculation modified approach. The more accurate description of the interionic spacing (r0) suggests that the interactions considered in the present computation are capable of correctly predicting the structural properties of these materials. In the preset paper, we have investigated the relative stability of the two competitive phases of metal carbides and discussed the possible phase transitions from its parental NaCl (B1) type phase to its most stable CsCl (B2) type phase in the pressure range 344–572 GPa. The computed interionic spacing (r0) and phase transition pressures (PT) are in reasonable agreement with the other reported data.

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