Ab Initio calculations of MAX phases M 2 TlC (M =Ti, Zr, Hf), M 2 GaN, (M = Ti, V, Cr ) S. V. Khare...
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Transcript of Ab Initio calculations of MAX phases M 2 TlC (M =Ti, Zr, Hf), M 2 GaN, (M = Ti, V, Cr ) S. V. Khare...
![Page 1: Ab Initio calculations of MAX phases M 2 TlC (M =Ti, Zr, Hf), M 2 GaN, (M = Ti, V, Cr ) S. V. Khare 1, J. A. Warner 2,3, and S. K. R. Patil 3 1.Department.](https://reader035.fdocuments.us/reader035/viewer/2022062714/56649d005503460f949d20ca/html5/thumbnails/1.jpg)
Ab Initio calculations of MAX phases M2TlC (M =Ti, Zr, Hf), M2GaN, (M = Ti, V,
Cr )
S. V. Khare1, J. A. Warner2,3, and S. K. R. Patil3
1. Department of Physics and AstonomyUniversity of Toledo
Ohio 436062. Department of Mechanical and Industrial Engineering
University of ToledoOhio 43606
3. Department of Physics, University of Wisconsin at Madison
Ohio 43606
http://www.physics.utoledo.edu/~khare/
![Page 2: Ab Initio calculations of MAX phases M 2 TlC (M =Ti, Zr, Hf), M 2 GaN, (M = Ti, V, Cr ) S. V. Khare 1, J. A. Warner 2,3, and S. K. R. Patil 3 1.Department.](https://reader035.fdocuments.us/reader035/viewer/2022062714/56649d005503460f949d20ca/html5/thumbnails/2.jpg)
What are MAX Phases?
• M = transition metal = • A = A-group element =• X = C or N =• Electrically and thermally
conductive materials• Relatively soft• Resistant to Thermal
Shock• Damage Tolerant• ZM is the internal degree
of freedom within the unit cell
*M.W. Barsoum, Prog. Sol. Stat. Chem. 28 (2000) 201.HEXAGONAL MAX 211 PHASE
Mn+1AXn (n=1,2,3)
ZM
![Page 3: Ab Initio calculations of MAX phases M 2 TlC (M =Ti, Zr, Hf), M 2 GaN, (M = Ti, V, Cr ) S. V. Khare 1, J. A. Warner 2,3, and S. K. R. Patil 3 1.Department.](https://reader035.fdocuments.us/reader035/viewer/2022062714/56649d005503460f949d20ca/html5/thumbnails/3.jpg)
Atoms in unit cell
PQ
RP Q R are three sites in hcp packing.
PXRMQARMPXQMRAQM
![Page 4: Ab Initio calculations of MAX phases M 2 TlC (M =Ti, Zr, Hf), M 2 GaN, (M = Ti, V, Cr ) S. V. Khare 1, J. A. Warner 2,3, and S. K. R. Patil 3 1.Department.](https://reader035.fdocuments.us/reader035/viewer/2022062714/56649d005503460f949d20ca/html5/thumbnails/4.jpg)
M2AX, M = transition metal (cyan), A = A group element, X = C or N.
![Page 5: Ab Initio calculations of MAX phases M 2 TlC (M =Ti, Zr, Hf), M 2 GaN, (M = Ti, V, Cr ) S. V. Khare 1, J. A. Warner 2,3, and S. K. R. Patil 3 1.Department.](https://reader035.fdocuments.us/reader035/viewer/2022062714/56649d005503460f949d20ca/html5/thumbnails/5.jpg)
Motivation for M2TlC based compounds M = Ti, Zr, Hf
From Sun et al., PRB 70, 92102 (2004).
![Page 6: Ab Initio calculations of MAX phases M 2 TlC (M =Ti, Zr, Hf), M 2 GaN, (M = Ti, V, Cr ) S. V. Khare 1, J. A. Warner 2,3, and S. K. R. Patil 3 1.Department.](https://reader035.fdocuments.us/reader035/viewer/2022062714/56649d005503460f949d20ca/html5/thumbnails/6.jpg)
Lattice constants and B for M2TlC, M = Ti, Hf, Zr
B values lowest of all MAX phases studied so far.
All results in this talk are with DFT-GGA, VASP.
![Page 7: Ab Initio calculations of MAX phases M 2 TlC (M =Ti, Zr, Hf), M 2 GaN, (M = Ti, V, Cr ) S. V. Khare 1, J. A. Warner 2,3, and S. K. R. Patil 3 1.Department.](https://reader035.fdocuments.us/reader035/viewer/2022062714/56649d005503460f949d20ca/html5/thumbnails/7.jpg)
DOS Results for M2TlC,
M = Ti, Zr, Hf
DOS at Ef decreases from Ti-Zr-Hf.
![Page 8: Ab Initio calculations of MAX phases M 2 TlC (M =Ti, Zr, Hf), M 2 GaN, (M = Ti, V, Cr ) S. V. Khare 1, J. A. Warner 2,3, and S. K. R. Patil 3 1.Department.](https://reader035.fdocuments.us/reader035/viewer/2022062714/56649d005503460f949d20ca/html5/thumbnails/8.jpg)
LDOS Results for M2TlC,
M = Ti, Zr, Hf
1. C-p electrons in M-d C-p hybridization increase from
Ti-Zr-Hf.
2. M-d C-p bonding is stronger than M-d Tl-p bonding.
![Page 9: Ab Initio calculations of MAX phases M 2 TlC (M =Ti, Zr, Hf), M 2 GaN, (M = Ti, V, Cr ) S. V. Khare 1, J. A. Warner 2,3, and S. K. R. Patil 3 1.Department.](https://reader035.fdocuments.us/reader035/viewer/2022062714/56649d005503460f949d20ca/html5/thumbnails/9.jpg)
Motivation for M2GaN based compounds M = Ti, V, Cr
![Page 10: Ab Initio calculations of MAX phases M 2 TlC (M =Ti, Zr, Hf), M 2 GaN, (M = Ti, V, Cr ) S. V. Khare 1, J. A. Warner 2,3, and S. K. R. Patil 3 1.Department.](https://reader035.fdocuments.us/reader035/viewer/2022062714/56649d005503460f949d20ca/html5/thumbnails/10.jpg)
Lattice constants and B for M2GaN, M = Ti, V, Cr
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DOS Results for M2GaN,
M = Ti, V, Cr
DOS at Ef increases from Ti-V-Cr.
![Page 12: Ab Initio calculations of MAX phases M 2 TlC (M =Ti, Zr, Hf), M 2 GaN, (M = Ti, V, Cr ) S. V. Khare 1, J. A. Warner 2,3, and S. K. R. Patil 3 1.Department.](https://reader035.fdocuments.us/reader035/viewer/2022062714/56649d005503460f949d20ca/html5/thumbnails/12.jpg)
LDOS Results for M2GaN, M = Ti, V, Cr
B = 158 GPa
B= 170 Gpa
B = 180 GPa
M-d to N-p bonding is stronger than M-d to Ga-p bonding.
As we go from Ti-V-Cr bothhybridization peaks go away from their respective Ef values. Similar trend for Ti2AlC, Cr2AlC, Cr2GeC, in data from Sun et al., PRB 70, 92102 (2004).
B values seem to correlate with this trend.
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Conclusions of work on MAX phases
1. Calculated lattice constants and bulk moduli of Ti2GaN, V2GaN, and Cr2GaN.
2. Calculated lattice constants and bulk moduli of Ti2TlC, Zr2TlC, and Hf2TlC.
3. Calculated LDOS and DOS of Ti2GaN, V2GaN, and Cr2GaN.
4. Calculated LDOS and DOS of Ti2TlC, Zr2TlC, and Hf2TlC.
5. All six MAX phases are conducting. The M-A bonds are weaker than the M-X bonds.
6. Ti2TlC, Zr2TlC, and Hf2TlC have the lowest bulk moduli of all MAX phases studied to date.
J. A. Warner, S. K. R. Patil, S. V. Khare, R. S. Masiuliniec, APL 88, 101911 (2006).
![Page 14: Ab Initio calculations of MAX phases M 2 TlC (M =Ti, Zr, Hf), M 2 GaN, (M = Ti, V, Cr ) S. V. Khare 1, J. A. Warner 2,3, and S. K. R. Patil 3 1.Department.](https://reader035.fdocuments.us/reader035/viewer/2022062714/56649d005503460f949d20ca/html5/thumbnails/14.jpg)
Institutional Support
University of Toledo URAF Summer Fellowship
University of Toledo, Board of Trustees
University of Toledo parallel computing cluster
Ohio Supercomputer cluster
NSF REU program at University of Toledo
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Thank you!
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Ab initio method details
• LDA, Ceperley-Alder exchange-correlation functional as parameterized by Perdew and Zunger
• Used the VASP code with generalized ultra-soft Vanderbilt pseudo-potentials and plane wave basis set
• Bulk supercell approach with periodic boundary conditions in all three dimensions
• Energy cut-offs of 300 eV for MAX phases, dense k-point
meshes
• Forces converged till < 0.03 eV/ Å
• Used AMD Athlon dual processors at UT and OSC
![Page 17: Ab Initio calculations of MAX phases M 2 TlC (M =Ti, Zr, Hf), M 2 GaN, (M = Ti, V, Cr ) S. V. Khare 1, J. A. Warner 2,3, and S. K. R. Patil 3 1.Department.](https://reader035.fdocuments.us/reader035/viewer/2022062714/56649d005503460f949d20ca/html5/thumbnails/17.jpg)
Bar
soum
’s T
able
*M.W. Barsoum, Prog. Sol. Stat. Chem. 28 (2000) 201.
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Outline
• About MAX phases
• MAX phases - calculations
• Conclusions