Synthesis and physical properties of (Zr1−x,Tix)3AlC2 MAX phases

MAX phase solid solutions physical and mechanical properties may be tuned via changes in composition, giving them a range of possible technical applications. In the present study, we extend the MAX phase family by synthesizing (Zr1−xTix)3AlC2 quaternary MAX phases and investigating their mechanical properties using density functional theory (DFT). The experimentally determined lattice parameters are in good agreement with the lattice parameters derived by DFT and deviate <0.5% from Vegard's law. Ti3AlC2 has a higher Vickers hardness as compared to Zr3AlC2, in agreement with the available experimental data.

[1]  M. Barsoum,et al.  Fabrication and characterization of M2SnC (M = Ti, Zr, Hf and Nb) , 1997 .

[2]  A. Chroneos,et al.  Deviations from Vegard's law in ternary III-V alloys , 2010 .

[3]  M. M. Hossain,et al.  Phase stability, elastic, electronic, thermal and optical properties of Ti3Al1−xSixC2 (0≤x≤1): First principle study , 2012, 1206.0545.

[4]  Matt Probert,et al.  First-principles simulation: ideas, illustrations and the CASTEP code , 2002 .

[5]  Tianxing Wang,et al.  Phase stability, mechanical properties and lattice thermal conductivity of ceramic material (Nb1−xTix)4AlC3 solid solutions , 2016 .

[6]  Jyh-Cherng Chen,et al.  Combustion synthesis of (Ti1−xNbx)2AlC solid solutions from elemental and Nb2O5/Al4C3-containing powder compacts , 2011 .

[7]  Xichao Li,et al.  Crystal structure and formation mechanism of (Cr2/3Ti1/3)3AlC2 MAX phase , 2014 .

[8]  Yuanyuan Li,et al.  Synthesis and characterization of quarternary Ti3Si(1−x)AlxC2 MAX phase materials , 2015 .

[9]  H. Emmerich,et al.  An efficient virtual crystal approximation that can be used to treat heterovalent atoms, applied to (1−x)BiScO3–xPbTiO3 , 2007 .

[10]  Emilio Artacho,et al.  Projection of plane-wave calculations into atomic orbitals , 1995 .

[11]  J. Schneider,et al.  (Nbx, Zr1-x)4AlC3 MAX Phase Solid Solutions: Processing, Mechanical Properties, and Density Functional Theory Calculations. , 2016, Inorganic chemistry.

[12]  Faming Gao,et al.  Theoretical model of intrinsic hardness , 2006 .

[13]  Michel W. Barsoum,et al.  Elastic and Mechanical Properties of the MAX Phases , 2011 .

[14]  Y. Zhou,et al.  Ab initio elastic stiffness of nano-laminate (MxM '(2-x))AlC (M and M ' = Ti, V and Cr) solid solution , 2004 .

[15]  S. Bass,et al.  Constituent quarks and g1 , 1999, hep-ph/9902280.

[16]  H. Gou,et al.  Pressure-induced incompressibility of ReC and effect of metallic bonding on its hardness , 2008 .

[17]  L. Vegard,et al.  Die Konstitution der Mischkristalle und die Raumfüllung der Atome , 1921 .

[18]  Denis Horlait,et al.  Synthesis and DFT investigation of new bismuth-containing MAX phases , 2016, Scientific Reports.

[19]  C. Tromas,et al.  Synthesis, Microstructure, and Mechanical Properties of Ti3Sn(1−x)AlxC2 MAX Phase Solid Solutions , 2010 .

[20]  M. Barsoum,et al.  Tailoring of the thermal expansion of Cr2(Alx,Ge1−x)C phases , 2013 .

[21]  M. Barsoum,et al.  A Critical Review of the Oxidation of Ti2AlC, Ti3AlC2 and Cr2AlC in Air , 2013 .

[22]  Michael E. Fitzpatrick,et al.  Experimental synthesis and density functional theory investigation of radiation tolerance of Zr3(Al1‐xSix)C2 MAX phases , 2017 .

[23]  S. Middleburgh,et al.  Accommodation, Accumulation, and Migration of Defects in Ti3SiC2 and Ti3AlC2 MAX Phases , 2013 .

[24]  D. Vanderbilt,et al.  Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. , 1990, Physical review. B, Condensed matter.

[25]  C. Yeh,et al.  Formation of MAX solid solutions (Ti,V)2AlC and (Cr,V)2AlC with Al2O3 addition by SHS involving aluminothermic reduction , 2013 .

[26]  R. S. Mulliken.  Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I , 1955 .

[27]  J. Gu,et al.  Mechanical properties and oxidation behavior of Ti-doped Nb4AlC3 , 2016 .

[28]  J. Vleugels,et al.  Synthesis of the novel Zr3AlC2 MAX phase , 2016 .

[29]  M. Barsoum,et al.  Synthesis and Characterization of Ti3AlC2 , 2004 .

[30]  William E Lee,et al.  Synthesis and Oxidation Testing of MAX Phase Composites in the Cr–Ti–Al–C Quaternary System , 2016 .

[31]  Y. Zhou,et al.  Strengthening of Ti2AlC by substituting Ti with V , 2005 .

[32]  M. Barsoum,et al.  Layered machinable ceramics for high temperature applications , 1997 .

[33]  H. Monkhorst,et al.  SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS , 1976 .

[34]  C. Tromas,et al.  Synthesis, Characterization, and Intrinsic Hardness of Layered Nanolaminate Ti3AlC2 and Ti3Al0.8Sn0.2C2 Solid Solution , 2012 .

[35]  H. Jackson,et al.  2.13 – Properties and Characteristics of ZrC , 2012 .

[36]  Jiaoqun Zhu,et al.  Fabrication of high-purity ternary carbide Ti3AlC2 by spark plasma sintering (SPS) technique , 2007 .

[37]  M. Barsoum,et al.  Synthesis and Characterization of a Remarkable Ceramic: Ti3SiC2 , 1996 .

[38]  J. Vleugels,et al.  Synthesis of the new MAX phase Zr2AlC , 2016 .

[39]  Yanchun Zhou,et al.  Strengthening of Ti3AlC2 by incorporation of Si to form Ti3Al1 − xSixC2 solid solutions , 2006 .

[40]  Jiaoqun Zhu,et al.  Synthesis of single-phase polycrystalline Ti3SiC2 and Ti3AlC2 by hot pressing with the assistance of metallic Al or Si , 2004 .

[41]  M. Barsoum,et al.  Mo2TiAlC2: A new ordered layered ternary carbide , 2015 .

[42]  M. Ali,et al.  BAND STRUCTURE, HARDNESS, THERMODYNAMIC AND OPTICAL PROPERTIES OF SUPERCONDUCTING Nb2AsC, Nb2InC AND Mo2GaC , 2013 .

[43]  Yanan Huang,et al.  Alloying effects on structural, magnetic, and electrical/thermal transport properties in MAX-phase Cr2−xMxGeC (M = Ti, V, Mn, Fe, and Mo) , 2016 .

[44]  Bernd G. Pfrommer,et al.  Relaxation of Crystals with the Quasi-Newton Method , 1997 .

[45]  Salvatore Grasso,et al.  Attempts to synthesise quaternary MAX phases (Zr,M)2AlC and Zr2(Al,A)C as a way to approach Zr2AlC , 2016 .

[46]  Dongyun Lee,et al.  Synthesis and mechanical properties of Ti3AlC2 by hot pressing TiCx/Al powder mixture , 2008 .

[47]  M. Barsoum,et al.  MAX phase carbides and nitrides: Properties for future nuclear power plant in-core applications and neutron transmutation analysis , 2012 .

[48]  Yong Huang,et al.  A possible mechanism on synthesis of Ti3AlC2 , 2003 .

[49]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.