Structural modifications due to interface chemistry at metal-nitride interfaces

Yadav, S. K.; Shao, S.; Wang, J.; Liu, X. -Y.

doi:10.1038/srep17380

Title: Structural modifications due to interface chemistry at metal-nitride interfaces

Journal Article · Fri Nov 27 00:00:00 EST 2015 · Scientific Reports

DOI:https://doi.org/10.1038/srep17380· OSTI ID:1235942

Yadav, S. K. ^[1]; Shao, S. ^[1]; Wang, J. ^[2]; Liu, X. -Y. ^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Univ. of Nebraska-Lincoln, Lincoln, NE (United States)

Based on accurate first principles density functional theory (DFT) calculations, an unusual phenomenon of interfacial structural modifications, due to the interface chemistry influence is identified at two metal-nitride interfaces with strong metal-nitrogen affinity, Al/TiN {111} and Al/VN {111} interfaces. It is shown that at such interfaces, a faulted stacking structure is energetically preferred on the Al side of the interface. And both intrinsic and extrinsic stacking fault energies in the vicinity Al layers are negligibly small. However, such phenomenon does not occur in Pt/TiN and Pt/VN interfaces because of the weak Pt-N affinity. As a result, corresponding to structural energies of metal-nitride interfaces, the linear elasticity analysis predicts characteristics of interfacial misfit dislocations at metal-nitride interfaces.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1235942

Report Number(s):: LA-UR-15-24249; srep17380

Journal Information:: Scientific Reports, Vol. 5; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 18 works

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References (43)

Slip transmission across fcc/bcc interfaces with varying interface shear strengths Wang, J.; Misra, A.; Hoagland, R. G. Acta Materialia, Vol. 60, Issue 4 https://doi.org/10.1016/j.actamat.2011.11.047	journal	February 2012
Molecular dynamics simulations of plastic deformation in Nb/NbC multilayers Salehinia, I.; Wang, J.; Bahr, D. F. International Journal of Plasticity, Vol. 59 https://doi.org/10.1016/j.ijplas.2014.03.010	journal	August 2014
Thermal Expansion Touloukian, Y. S.; Kirby, R. K.; Taylor, R. E. Thermophysical Properties of Matter - the TPRC Data Series., Vol. 12 https://doi.org/10.1007/978-1-4757-1622-1	book	January 1975
Ab initio calculations of non-stoichiometric copper nitride, pure and with palladium Moreno-Armenta, Maria G.; Soto, Gerardo; Takeuchi, Noboru Journal of Alloys and Compounds, Vol. 509, Issue 5 https://doi.org/10.1016/j.jallcom.2010.09.192	journal	February 2011
First-principles study of shear behavior of Al, TiN, and coherent Al/TiN interfaces Yadav, S. K.; Ramprasad, R.; Misra, A. Journal of Applied Physics, Vol. 111, Issue 8 https://doi.org/10.1063/1.3703663	journal	April 2012
Revisiting the Al/Al2O3 Interface: Coherent Interfaces and Misfit Accommodation Pilania, Ghanshyam; Thijsse, Barend J.; Hoagland, Richard G. Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep04485	journal	March 2014
Structural rotation of Al under uniaxial compression: A first-principles prediction Yadav, S. K.; Wang, J.; Ramprasad, R. Journal of Applied Physics, Vol. 112, Issue 4 https://doi.org/10.1063/1.4747923	journal	August 2012
A transmission electron microscopy study of the deformation behavior underneath nanoindents in nanoscale Al–TiN multilayered composites Bhattacharyya, D.; Mara, N. A.; Dickerson, P. Philosophical Magazine, Vol. 90, Issue 13 https://doi.org/10.1080/14786430903459691	journal	May 2010
First-principles density functional theory study of generalized stacking faults in TiN and MgO Yadav, S. K.; Liu, X. -Y.; Wang, J. Philosophical Magazine, Vol. 94, Issue 5 https://doi.org/10.1080/14786435.2013.856525	journal	November 2013
Interface structure and the inception of plasticity in Nb/NbC nanolayered composites Salehinia, I.; Shao, S.; Wang, J. Acta Materialia, Vol. 86 https://doi.org/10.1016/j.actamat.2014.12.026	journal	March 2015
Adhesion of metal–carbide/nitride interfaces: Al/TiC and Al/TiN Liu, L. M.; Wang, S. Q.; Ye, H. Q. Journal of Physics: Condensed Matter, Vol. 15, Issue 47 https://doi.org/10.1088/0953-8984/15/47/013	journal	November 2003
First-principles study of polar Al/TiN(111) interfaces Liu, L. M.; Wang, S. Q.; Ye, H. Q. Acta Materialia, Vol. 52, Issue 12 https://doi.org/10.1016/j.actamat.2004.04.022	journal	July 2004
An X-Ray Study of the Tantalum-Nitrogen System. Schönberg, Nils; Overend, W. G.; Munthe-Kaas, A. Acta Chemica Scandinavica, Vol. 8 https://doi.org/10.3891/acta.chem.scand.08-0199	journal	January 1954
First-principles study of Cu/TiN and Al/TiN interfaces: weak versus strong interfaces Yadav, S. K.; Ramprasad, R.; Wang, J. Modelling and Simulation in Materials Science and Engineering, Vol. 22, Issue 3 https://doi.org/10.1088/0965-0393/22/3/035020	journal	March 2014
Evading the strength–ductility trade-off dilemma in steel through gradient hierarchical nanotwins Wei, Yujie; Li, Yongqiang; Zhu, Lianchun Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms4580	journal	April 2014
Spiral Patterns of Dislocations at Nodes in (111) Semi-coherent FCC Interfaces Shao, Shuai; Wang, Jian; Misra, Amit Scientific Reports, Vol. 3, Issue 1 https://doi.org/10.1038/srep02448	journal	August 2013
Heterotwin formation during growth of nanolayered Al-TiN composites Bhattacharyya, Dhriti; Liu, Xiang-Yang; Genc, Arda Applied Physics Letters, Vol. 96, Issue 9 https://doi.org/10.1063/1.3330889	journal	March 2010
Nanoindentation and microstructural studies of Al/TiN multilayers with unequal volume fractions Bhattacharyya, D.; Mara, N. A.; Hoagland, R. G. Scripta Materialia, Vol. 58, Issue 11 https://doi.org/10.1016/j.scriptamat.2008.01.054	journal	June 2008
Energy minimization mechanisms of semi-coherent interfaces Shao, Shuai; Wang, J.; Misra, Amit Journal of Applied Physics, Vol. 116, Issue 2 https://doi.org/10.1063/1.4889927	journal	July 2014
Compressive flow behavior of Al–TiN multilayers at nanometer scale layer thickness Bhattacharyya, D.; Mara, N. A.; Dickerson, P. Acta Materialia, Vol. 59, Issue 10 https://doi.org/10.1016/j.actamat.2011.02.036	journal	June 2011
Twinning dislocation multiplication at a coherent twin boundary Li, N.; Wang, J.; Misra, A. Acta Materialia, Vol. 59, Issue 15 https://doi.org/10.1016/j.actamat.2011.06.007	journal	September 2011
On the role of weak interfaces in blocking slip in nanoscale layered composites Hoagland, R. G.; Hirth, J. P.; Misra, A. Philosophical Magazine, Vol. 86, Issue 23 https://doi.org/10.1080/14786430600669790	journal	August 2006
The theory of metal - ceramic interfaces Finnis, M. W. Journal of Physics: Condensed Matter, Vol. 8, Issue 32 https://doi.org/10.1088/0953-8984/8/32/003	journal	August 1996
Bonding, structure, and properties of metal/ceramic interfaces: Part 1 Chemical bonding, chemical reaction, and interfacial structure Howe, J. M. International Materials Reviews, Vol. 38, Issue 5 https://doi.org/10.1179/imr.1993.38.5.233	journal	January 1993
First-principles study of the tensile and fracture of the Al/TiN interface Zhang, H. Z.; Liu, L. M.; Wang, S. Q. Computational Materials Science, Vol. 38, Issue 4 https://doi.org/10.1016/j.commatsci.2006.05.017	journal	February 2007
Mechanical behavior of Cu/TiN multilayers at ambient and elevated temperatures: Stress-assisted diffusion of Cu Raghavan, R.; Wheeler, J. M.; Esqué-de los Ojos, D. Materials Science and Engineering: A, Vol. 620 https://doi.org/10.1016/j.msea.2014.10.023	journal	January 2015
Core structure and Peierls stress of edge and screw dislocations in TiN: A density functional theory study Yadav, S. K.; Ramprasad, R.; Misra, A. Acta Materialia, Vol. 74 https://doi.org/10.1016/j.actamat.2014.04.047	journal	August 2014
In situ Nanoindentation Study of Plastic Co-deformation in Al-TiN Nanocomposites Li, N.; Wang, H.; Misra, A. Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep06633	journal	October 2014
Massive Interfacial Reconstruction at Misfit Dislocations in Metal/Oxide Interfaces Choudhury, Samrat; Morgan, Dane; Uberuaga, Blas Pedro Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep06533	journal	October 2014
The Phase Behavior of Interfaces Harmer, M. P. Science, Vol. 332, Issue 6026 https://doi.org/10.1126/science.1204204	journal	April 2011
First-principles density-functional study of metal-carbonitride interface adhesion: Co/TiC(001) and Co/TiN(001) Dudiy, S. V.; Lundqvist, B. I. Physical Review B, Vol. 64, Issue 4 https://doi.org/10.1103/Physrevb.64.045403	journal	June 2001
Wetting of TiC and TiN by metals Dudiy, S. V.; Lundqvist, B. I. Physical Review B, Vol. 69, Issue 12 https://doi.org/10.1103/Physrevb.69.125421	journal	March 2004
Interface energy and electron structure for Fe/VN Hartford, J. Physical Review B, Vol. 61, Issue 3 https://doi.org/10.1103/PhysRevB.61.2221	journal	January 2000
First-principles study of metal–carbide/nitride adhesion: Al/VC vs. Al/VN Siegel, Donald J.; Hector, Louis G.; Adams, James B. Acta Materialia, Vol. 50, Issue 3 https://doi.org/10.1016/S1359-6454(01)00361-5	journal	February 2002
Adhesion and material transfer between contacting Al and TiN surfaces from first principles Feldbauer, G.; Wolloch, M.; Bedolla, P. O. Physical Review B, Vol. 91, Issue 16 https://doi.org/10.1103/PhysRevB.91.165413	journal	April 2015
Ab initio study of the effect of solute atoms on the stacking fault energy in aluminum Qi, Yue; Mishra, Raja K. Physical Review B, Vol. 75, Issue 22 https://doi.org/10.1103/PhysRevB.75.224105	journal	June 2007
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-58835-5	journal	February 2020
The electronic origins of the “rare earth” texture effect in magnesium alloys Mahjoub, Reza; Stanford, Nikki Research Square [preprints] https://doi.org/10.21203/rs.3.rs-286872/v1	posted_content	July 2021
Nanometer-Thick Equilibrium Films: The Interface Between Thermodynamics and Atomistics Baram, M.; Chatain, D.; Kaplan, W. D. Science, Vol. 332, Issue 6026 https://doi.org/10.1126/science.1201596	journal	April 2011
Adhesion and material transfer between contacting Al and TiN surfaces from first principles Feldbauer, Gregor; Wolloch, Michael; Bedolla, Pedro O. arXiv https://doi.org/10.48550/arxiv.1504.06192	text	January 2015

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Suppression of material transfer at contacting surfaces: the effect of adsorbates on Al/TiN and Cu/diamond interfaces from first-principles calculations Feldbauer, Gregor; Wolloch, Michael; Bedolla, Pedro O. Journal of Physics: Condensed Matter, Vol. 30, Issue 10 https://doi.org/10.1088/1361-648x/aaac91	journal	February 2018
Suppression of material transfer at contacting surfaces: the effect of adsorbates on Al/TiN and Cu/diamond interfaces from first-principles calculations Feldbauer, Gregor; Wolloch, Michael; Bedolla, Pedro O. IOP https://doi.org/10.15480/882.1638	text	January 2018

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