A generalized 3D elastic model for nanoscale, self-assembled oxide-metal thin films with pillar-in-matrix configurations

Starkey, Kyle; Ahmad, Ahmad; Lu, Juanjuan; Wang, Haiyan; El-Azab, Anter

doi:10.1016/j.actamat.2022.117779

A generalized 3D elastic model for nanoscale, self-assembled oxide-metal thin films with pillar-in-matrix configurations

Journal Article · Sat Feb 19 23:00:00 EST 2022 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2022.117779· OSTI ID:1976786

Starkey, Kyle ^[1]; Ahmad, Ahmad ^[2]; Lu, Juanjuan ^[2]; Wang, Haiyan ^[2]; El-Azab, Anter ^[2]

Purdue Univ., West Lafayette, IN (United States); OSTI
Purdue Univ., West Lafayette, IN (United States)

In recent years, functional oxide-metal based vertically aligned nanocomposite (VAN) thin films have gained interest due to their intriguing physical properties and multifunctionalities stemming from the complex interactions between the two phases in the film and the substrate. In this work, we develop a model for studying the energetics of these thin film systems, including the effects of both lattice mismatch and capillary forces due to interface curvature. Each phase is incorporated into the model using a phase indicator function, and we introduce the capillary forces as body forces using a vector density representation of the interface. The model is implemented using the finite element method to study the deformation of the thin film which is composed of Au nanopillars embedded in a La_0.7Sr_0.3MnO₃ (LSMO) matrix on an SrTiO₃ (STO) substrate. Further, the results suggest that the total energy is lowest for random configurations of pillars compared to ordered square and hexagonal lattice configurations, consistent with the random distribution of pillars found in experiments. Furthermore, we find that the interfacial energy dominates the total energy of each configuration, suggesting that interfacial energy in the system is an important design parameter for nanocomposite growth, along with the lattice mismatch.

View Accepted Manuscript (DOE)

Research Organization:: Purdue Univ., West Lafayette, IN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0020077

OSTI ID:: 1976786

Alternate ID(s):: OSTI ID: 1960844

Journal Information:: Acta Materialia, Journal Name: Acta Materialia Journal Issue: C Vol. 228; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (42)

Metal Oxide Nanocomposites: A Perspective from Strain, Defect, and Interface Chen, Aiping; Su, Qing; Han, Hyungkyu Advanced Materials, Vol. 31, Issue 4 https://doi.org/10.1002/adma.201803241	journal	October 2018
Self-Assembled Ordered Three-Phase Au-BaTiO ₃ -ZnO Vertically Aligned Nanocomposites Achieved by a Templating Method Misra, Shikhar; Li, Leigang; Zhang, Di Advanced Materials, Vol. 31, Issue 7 https://doi.org/10.1002/adma.201806529	journal	December 2018
Self‐Assembled Metal–Dielectric Hybrid Metamaterials in Vertically Aligned Nanocomposite Form with Tailorable Optical Properties and Coupled Multifunctionalities Zhang, Di; Wang, Haiyan Advanced Photonics Research, Vol. 2, Issue 5 https://doi.org/10.1002/adpr.202000174	journal	March 2021
Nitride‐Oxide‐Metal Heterostructure with Self‐Assembled Core–Shell Nanopillar Arrays: Effect of Ordering on Magneto‐Optical Properties Wang, Xuejing; Jian, Jie; Wang, Haohan Small, Vol. 17, Issue 5 https://doi.org/10.1002/smll.202007222	journal	January 2021
Multiphase thermomechanics with interfacial structure 1. Heat conduction and the capillary balance law Gurtin, Morton E. Archive for Rational Mechanics and Analysis, Vol. 104, Issue 3 https://doi.org/10.1007/BF00281354	journal	September 1988
Multiphase thermomechanics with interfacial structure: 3. Evolving phase boundaries in the presence of bulk deformation Gurtin, Morton E.; Struthers, Allan Archive for Rational Mechanics and Analysis, Vol. 112, Issue 2 https://doi.org/10.1007/BF00375667	journal	January 1990
Novel vertically aligned nanocomposite of Bi2WO6-Co3O4 with room-temperature multiferroic and anisotropic optical response Li, Leigang; Misra, Shikhar; Gao, Xingyao Nano Research, Vol. 14, Issue 12 https://doi.org/10.1007/s12274-021-3429-5	journal	June 2021
Overview no. 86 Leo, P. H.; Sekerka, R. F. Acta Metallurgica, Vol. 37, Issue 12 https://doi.org/10.1016/0001-6160(89)90184-3	journal	December 1989
A continuum method for modeling surface tension Brackbill, J. U.; Kothe, D. B.; Zemach, C. Journal of Computational Physics, Vol. 100, Issue 2 https://doi.org/10.1016/0021-9991(92)90240-Y	journal	June 1992
Basic research needs and opportunities at the solid-solid interface: adhesion, abrasion and polymer coatings Fowkes, F. M.; Butler, B. L.; Schissel, P. Materials Science and Engineering, Vol. 53, Issue 1 https://doi.org/10.1016/0025-5416(82)90017-9	journal	April 1982
The surface energy of metals Vitos, L.; Ruban, A. V.; Skriver, H. L. Surface Science, Vol. 411, Issue 1-2 https://doi.org/10.1016/S0039-6028(98)00363-X	journal	August 1998
The Thermodynamics of Elastically Stressed Crystals Voorhees, P. W.; Johnson, William C. Solid State Physics https://doi.org/10.1016/S0081-1947(04)80003-1	book	May 2004
Microstructure, vertical strain control and tunable functionalities in self-assembled, vertically aligned nanocomposite thin films Chen, Aiping; Bi, Zhenxing; Jia, Quanxi Acta Materialia, Vol. 61, Issue 8 https://doi.org/10.1016/j.actamat.2012.09.072	journal	May 2013
First-principles calculations of pure elements: Equations of state and elastic stiffness constants Shang, S. L.; Saengdeejing, A.; Mei, Z. G. Computational Materials Science, Vol. 48, Issue 4 https://doi.org/10.1016/j.commatsci.2010.03.041	journal	June 2010
Comparative study of conduction-band and valence-band edges of TiO2, SrTiO3, and BaTiO3 by ionization potential measurements Fujisawa, Jun-ichi; Eda, Takumi; Hanaya, Minoru Chemical Physics Letters, Vol. 685 https://doi.org/10.1016/j.cplett.2017.07.031	journal	October 2017
On the surface equations in two-phase flows and reacting single-phase flows Morel, Christophe International Journal of Multiphase Flow, Vol. 33, Issue 10 https://doi.org/10.1016/j.ijmultiphaseflow.2007.02.008	journal	October 2007
A curvature-dependent interfacial energy-based interface stress theory and its applications to nano-structured materials: (I) General theory Gao, Xiang; Huang, Zhuping; Qu, Jianmin Journal of the Mechanics and Physics of Solids, Vol. 66 https://doi.org/10.1016/j.jmps.2014.01.010	journal	May 2014
LiNi0.5Mn0.3Co0.2O2/Au nanocomposite thin film cathode with enhanced electrochemical properties Qi, Zhimin; Jian, Jie; Huang, Jijie Nano Energy, Vol. 46 https://doi.org/10.1016/j.nanoen.2018.02.011	journal	April 2018
MOOSE: Enabling massively parallel multiphysics simulation Permann, Cody J.; Gaston, Derek R.; Andrš, David SoftwareX, Vol. 11 https://doi.org/10.1016/j.softx.2020.100430	journal	January 2020
Surface thermodynamics revisited Rusanov, A. Surface Science Reports, Vol. 58, Issue 5-8 https://doi.org/10.1016/j.surfrep.2005.08.002	journal	September 2005
Metal-Free Oxide-Nitride Heterostructure as a Tunable Hyperbolic Metamaterial Platform Wang, Xuejing; Wang, Haohan; Jian, Jie Nano Letters, Vol. 20, Issue 9 https://doi.org/10.1021/acs.nanolett.0c02440	journal	July 2020
Multifunctional Metal–Oxide Nanocomposite Thin Film with Plasmonic Au Nanopillars Embedded in Magnetic La _0.67 Sr _0.33 MnO ₃ Matrix Huang, Jijie; Wang, Han; Qi, Zhimin Nano Letters, Vol. 21, Issue 2 https://doi.org/10.1021/acs.nanolett.0c04213	journal	January 2021
Attractive Forces At Interfaces Fowkes, Frederick M. Industrial & Engineering Chemistry, Vol. 56, Issue 12, p. 40-52 https://doi.org/10.1021/ie50660a008	journal	December 1964
Strain control and spontaneous phase ordering in vertical nanocomposite heteroepitaxial thin films MacManus-Driscoll, Judith L.; Zerrer, Patrick; Wang, Haiyan Nature Materials, Vol. 7, Issue 4 https://doi.org/10.1038/nmat2124	journal	March 2008
Self-structuring in Zr1−xAlxN films as a function of composition and growth temperature Ghafoor, N.; Petrov, I.; Holec, D. Scientific Reports, Vol. 8, Issue 1 https://doi.org/10.1038/s41598-018-34279-w	journal	November 2018
Charting the complete elastic properties of inorganic crystalline compounds de Jong, Maarten; Chen, Wei; Angsten, Thomas Scientific Data, Vol. 2, Issue 1 https://doi.org/10.1038/sdata.2015.9	journal	March 2015
Hybrid plasmonic Au–TiN vertically aligned nanocomposites: a nanoscale platform towards tunable optical sensing Wang, Xuejing; Jian, Jie; Diaz-Amaya, Susana Nanoscale Advances, Vol. 1, Issue 3 https://doi.org/10.1039/C8NA00306H	journal	January 2019
Review on the growth, properties and applications of self-assembled oxide–metal vertically aligned nanocomposite thin films—current and future perspectives Misra, Shikhar; Wang, Haiyan Materials Horizons, Vol. 8, Issue 3 https://doi.org/10.1039/D0MH01111H	journal	January 2021
Theory of PbTiO3, BaTiO3, and SrTiO3 surfaces Meyer, B.; Padilla, J.; Vanderbilt, David Faraday Discussions, Vol. 114 https://doi.org/10.1039/a903029h	journal	January 1999
Effect of interfacial stresses on the elastic behavior of nanocomposite materials Yang, Fuqian Journal of Applied Physics, Vol. 99, Issue 5 https://doi.org/10.1063/1.2179140	journal	March 2006
Ionization potential and electron affinity of the Au atom and the AuH molecule by all‐electron relativistic configuration interaction and propagator techniques Pizlo, Artur; Jansen, Georg; Heß, Bernd Artur The Journal of Chemical Physics, Vol. 98, Issue 5 https://doi.org/10.1063/1.464021	journal	March 1993
Tunable magnetic anisotropy of self-assembled Fe nanostructures within a La _0.5 Sr _0.5 FeO ₃ matrix Zhang, Bruce; Fan, Meng; Li, Leigang Applied Physics Letters, Vol. 112, Issue 1 https://doi.org/10.1063/1.5008382	journal	January 2018
Adhesion Energy Estimation of some Composite Materials Vitkovsky, I. V.; Konev, A. N.; Shorkin, V. S. Plasma Devices and Operations, Vol. 11, Issue 2 https://doi.org/10.1080/1051999031000109165	journal	January 2003
The Surface Tension of Solids Shuttleworth, R. Proceedings of the Physical Society. Section A, Vol. 63, Issue 5 https://doi.org/10.1088/0370-1298/63/5/302	journal	May 1950
Growth and magnetic properties of vertically aligned epitaxial CoNi nanowires in (Sr, Ba)TiO ₃ with diameters in the 1.8–6 nm range Schuler, V.; Milano, J.; Coati, A. Nanotechnology, Vol. 27, Issue 49 https://doi.org/10.1088/0957-4484/27/49/495601	journal	November 2016
Dynamic dipole polarizability of gold and copper atoms for 532- and 1064-nm wavelengths Sarkisov, G. S.; Hamilton, A.; Sotnikov, V. Physical Review A, Vol. 99, Issue 1 https://doi.org/10.1103/PhysRevA.99.012503	journal	January 2019
Measurement of the elastic tensor of a single crystal of La 0.83 Sr 0.17 MnO 3 and its response to magnetic fields Darling, T. W.; Migliori, A.; Moshopoulou, E. G. Physical Review B, Vol. 57, Issue 9 https://doi.org/10.1103/PhysRevB.57.5093	journal	March 1998
Structural phase transitions and stress accommodation in ( La 0.67 Ca 0.33 MnO 3 ) 1 − x : ( MgO ) x composite films Lebedev, O. I.; Verbeeck, J.; Van Tendeloo, G. Physical Review B, Vol. 66, Issue 10 https://doi.org/10.1103/PhysRevB.66.104421	journal	September 2002
Empirical electronic polarizabilities in oxides, hydroxides, oxyfluorides, and oxychlorides Shannon, Robert D.; Fischer, Reinhard X. Physical Review B, Vol. 73, Issue 23 https://doi.org/10.1103/PhysRevB.73.235111	journal	June 2006
Thermodynamics and roughening of solid-solid interfaces Angheluta, Luiza; Jettestuen, Espen; Mathiesen, Joachim Physical Review E, Vol. 79, Issue 3 https://doi.org/10.1103/PhysRevE.79.031601	journal	March 2009
Surface Energetics of Nanoscale LaMnO _3+δ Perovskite Vradman, Leonid; Navrotsky, Alexandra Journal of the American Ceramic Society https://doi.org/10.1111/jace.12546	journal	August 2013
Charting the complete elastic properties of inorganic crystalline compounds de Jong, Maarten; Chen, Wei; Angsten, Thomas Materials Data Facility https://doi.org/10.18126/9fg1-528u	dataset	January 2022

Similar Records

Nanoscale self-templating for oxide epitaxy with large symmetry mismatch

Journal Article · Thu Dec 01 23:00:00 EST 2016 · Scientific Reports · OSTI ID:1339379

Induced ferroelectric phases in SrTiO₃ by a nanocomposite approach

Journal Article · Fri Aug 21 00:00:00 EDT 2020 · Nanoscale · OSTI ID:1699468

Related Subjects

36 MATERIALS SCIENCE
Capillarity effects
Elastic mismatch
Epitaxy
Materials Science
Metallurgy & Metallurgical Engineering
Vertically-aligned nanocomposite

A generalized 3D elastic model for nanoscale, self-assembled oxide-metal thin films with pillar-in-matrix configurations

Citation Formats

References (42)

Similar Records

Related Subjects