High-temperature neutron diffraction and first-principles study of temperature-dependent crystal structures and atomic vibrations in Ti3AlC2, Ti2AlC, and Ti5Al2C3

  title={High-temperature neutron diffraction and first-principles study of temperature-dependent crystal structures and atomic vibrations in Ti3AlC2, Ti2AlC, and Ti5Al2C3},
  author={Nina J. Lane and Sven C. Vogel and El’ad N. Caspi and Michel W. Barsoum},
  journal={Journal of Applied Physics},
Herein we report on the thermal expansions and temperature-dependent crystal structures of select ternary carbide Mn+1AXn (MAX) phases in the Ti–Al–C phase diagram in the 100−1000 °C temperature range. A bulk sample containing 38(±1) wt. % Ti5Al2C3 (“523”), 32(±1) wt. % Ti2AlC (“211”), 18(±1) wt. % Ti3AlC2 (“312”), and 12(±1) wt. % (Ti0.5Al0.5)Al is studied by Rietveld analysis of high-temperature neutron diffraction data. We also report on the same for a single-phase sample of Ti3AlC2 for… 
A High‐Temperature Neutron Diffraction and First‐Principles Study of Ti3AlC2 and Ti3(Al0.8Sn0.2)C2
Herein, we report on the temperature-dependent crystal structures of Ti 3 AlC 2 and Ti 3 Al 0.8 Sn 0.2 C 2 in the 373–1273 K temperature range, as determined by Rietveld analysis of high-temperature
A High‐Temperature Neutron Diffraction Study of Nb2AlC and TiNbAlC
Herein, we report on the crystal structures of Nb2AlC and TiNbAlC—actual composition (Ti0.45,Nb0.55)2AlC—compounds determined from Rietveld analysis of neutron diffraction patterns in the 300–1173 K
Combined experimental and first-principles studies of structural and physical properties of β-Ti3SiC2
MAX phase materials have shown a series of interesting, even sometimes unusual, properties and exhibited combined attributes of both metals and ceramics, which are due to their “layered ternary
Anisotropic thermal expansions of select layered ternary transition metal borides: MoAlB, Cr2AlB2, Mn2AlB2, and Fe2AlB2
The coefficients of thermal expansion (CTE) of the ternary borides, MoAlB, Cr2AlB2, Mn2AlB2, and Fe2AlB2, and the binary boride, CrB, were calculated from in situ high-temperature powder X-ray
On the non-classical crystallographic slip in Tin+1AlCn MAX phases
Abstract In this work, we investigate the effect of atomic stacking on non-classical (non-Schmid) crystallographic slip in a class of atomically layered ternary carbides referred to as MAX phases
Density-functional-theory predictions of mechanical behaviour and thermal properties as well as experimental hardness of the Ga-bilayer Mo2Ga2C
  • Xinxin Qi, W. Yin, +5 authors Yuelei Bai
  • Journal of Advanced Ceramics
  • 2022
Mo2Ga2C is a new MAX phase with a stacking Ga-bilayer as well as possible unusual properties. To understand this unique MAX phase structure and promote possible future applications, the structure,
Phonon optics, thermal expansion tensor, thermodynamic and chemical bonding properties of Al4SiC4 and Al4Si2C5: a first-principles study
The phonon spectra, chemical bonding, thermal and thermodynamic properties of Al4SiC4 and Al4Si2C5 are calculated by first-principles using density functional theory. Raman and infrared (IR) active
Structural evolution of (Ti0.5V0.5)n+1GeCn (n = 1–4) under pressure from first principles
Abstract The elastic properties and structural evolution of (Ti0.5V0.5)n+1GeCn (n = 1–4) are studied under pressure from first principles. Many general evolution trends are concluded for the six
Simultaneous determination of high-temperature crystal structure and texture of synthetic porous cordierite
The evolution of the crystal structure and crystallographic texture of porous synthetic cordierite was studied by in situ high-temperature neutron diffraction up to 1373 K, providing the first in
A comparative first-principles study of the electronic, mechanical, defect and acoustic properties of Ti2AlC and Ti3AlC
Ti2AlC and Ti3AlC are both considered as candidate materials for structural applications in harsh environments. In this paper, we adopt density functional theory to study the electronic, elastic,


Temperature‐Dependent Crystal Structures of Ti2AlN and Cr2GeC as Determined from High Temperature Neutron Diffraction
In this work, we report on the temperature-dependent crystal structures of the isostructural, layered hexagonal phases Ti2AlN and Cr2GeC determined by Rietveld analysis of high temperature neutron
High-temperature neutron diffraction and the temperature-dependent crystal structures of the MAX phases Ti3SiC2 and Ti3GeC2
Herein, we report on the crystal structures of the isostructural Ti3SiC2 and Ti3GeC2 phases determined by Rietveld analysis of neutron diffraction data in the 100° to 1100 ° C temperature range. The
Neutron diffraction measurements and first-principles study of thermal motion of atoms in select M(n+1)AX(n) and binary MX transition-metal carbide phases
Herein, we compare the thermal vibrations of atoms in select ternary carbides with the formula M(n+1)AX(n) ("MAX phases," M = Ti, Cr; A = Al, Si, Ge; X = C, N) as determined from first-principles
Thermal expansion of select Mn+1AXn (M=earlytransitionmetal, A=Agroupelement, X=C or N) phases measured by high temperature x-ray diffraction and dilatometry
Herein we report on a systematic investigation of the thermal expansion of select Mn+1AXn phases. The bulk dilatometric thermal expansion coefficient αdil was measured in the 25–1200 °C temperature
Thermal properties of Ti3SiC2
Abstract The thermal properties of polycrystalline Ti3SiC2 in the 25°C–1000°C temperature range determined by Rietveld refinement of high temperature neutron diffraction data, show that at all
Structure of a new bulk Ti5Al2C3 MAX phase produced by the topotactic transformation of Ti2AlC
Abstract Upon annealing cold-pressed Ti 2 AlC, −325 mesh powders, at 1500 °C for 8 h in argon, the resulting partially sintered sample contained 43(±2) wt.% of the layered ternary carbide Ti 5 Al 2 C
High-pressure powder x-ray diffraction experiments and ab initio calculation of Ti3AlC2
The structural stability of the layered ternary carbide Ti3AlC2 was studied up to 35 GPa using x-ray diffraction with a Merrill–Basset-type diamond anvil cell and ab initio calculations. The
In Situ High‐Temperature Diffraction Study of the Thermal Dissociation of Ti3AlC2 in Vacuum
In this paper, the effect of high-temperature vacuum annealing on the dynamic phase stability and phase transition of Ti3AlC2 at up to 1550°C was studied using in situ neutron diffraction. The
Microstructures, Electrical, Thermal, and Mechanical Properties of Bulk Ti2AlC Synthesized by Self‐Propagating High‐Temperature Combustion Synthesis with Pseudo Hot Isostatic Pressing
The microstructure and the electrical, thermal, and mechanical properties of bulk Ti2AlC synthesized by self-propagating high-temperature combustion synthesis with pseudo hot isostatic pressing
In situ diffraction study of thermal decomposition in Maxthal Ti2AlC
Abstract The thermal stability of Ti2AlC at elevated temperature (1000–1550 °C) in vacuum has been investigated using in situ neutron diffraction. At temperatures above 1400 °C, Ti2AlC became