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130 Citations (Scopus)

A thermodynamic description of the Al-Fe-Si system over the whole composition and temperature ranges via a hybrid approach of CALPHAD and key experiments

Du, Y., Schuster, J. C., Liu, Z., Hu, R., Nash, P., Sun, W., Zhang, W., Wang, J., Zhang, L., Tang, C., Zhu, Z., Liu, S., Ouyang, Y., Zhang, W. & Krendelsberger, N., Apr 1 2008, In : Intermetallics. 16, 4, p. 554-570 17 p.

Research output: Contribution to journalArticle

Enthalpy
Thermodynamics
Chemical analysis
Experiments
Temperature
22 Citations (Scopus)

A thermodynamic framework for a system with itinerant-electron magnetism

Wang, Y., Hector, L. G., Zhang, H., Shang, S. L., Chen, L. Q. & Liu, Z. K., Sep 21 2009, In : Journal of Physics Condensed Matter. 21, 32, 326003.

Research output: Contribution to journalArticle

Magnetism
Electronic states
Phase transitions
Thermodynamics
thermodynamics
22 Citations (Scopus)

A thermodynamic free energy function for potassium niobate

Liang, L., Li, Y. L., Chen, L. Q., Hu, S. Y. & Lu, G. H., Feb 27 2009, In : Applied Physics Letters. 94, 7, 072904.

Research output: Contribution to journalArticle

niobates
potassium
free energy
thermodynamics
hydrostatic pressure
11 Citations (Scopus)

A thermodynamic model of short-term cell adhesion in vitro

Vogler, E. A., Dec 15 1989, In : Colloids and Surfaces. 42, 3-4, p. 233-254 22 p.

Research output: Contribution to journalArticle

Cell adhesion
Surface active agents
Cells
Thermodynamics
Cell membranes
16 Citations (Scopus)

A thermodynamic model of short-term cell adhesion in vitro

Vogler, E. A., 1989, In : Colloids and Surfaces. 42, 2, p. 233-254 22 p.

Research output: Contribution to journalArticle

Cell adhesion
Surface active agents
Cells
Thermodynamics
Cell membranes
5 Citations (Scopus)

A thermodynamic potential, energy storage performances, and electrocaloric effects of Ba1-xSrxTiO3 single crystals

Huang, Y. H., Wang, J. J., Yang, T. N., Wu, Y. J., Chen, X. M. & Chen, L. Q., Mar 5 2018, In : Applied Physics Letters. 112, 10, 102901.

Research output: Contribution to journalArticle

energy storage
potential energy
thermodynamics
single crystals
solid solutions
7 Citations (Scopus)

A thermodynamic potential and the temperature-composition phase diagram for single-crystalline K1-xNaxNbO3 (0 ≤ x ≤ 0.5)

Pohlmann, H., Wang, J. J., Wang, B. & Chen, L. Q., Mar 6 2017, In : Applied Physics Letters. 110, 10, 102906.

Research output: Contribution to journalArticle

phase diagrams
thermodynamics
niobates
temperature
permittivity
4 Citations (Scopus)

A thermodynamic potential for Ni45Co5Mn 36.7In13.3 single crystal

Wang, J. J., Ma, X. Q., Huang, H. B., He, W. Q., Liu, Z. H. & Chen, L. Q., Jul 7 2013, In : Journal of Applied Physics. 114, 1, 013504.

Research output: Contribution to journalArticle

martensite
thermodynamics
single crystals
austenite
magnetic fields
16 Citations (Scopus)

A thermodynamic re-assessment of Al-V toward an assessment of the ternary Al-Ti-V system

Lindahl, B., Liu, X. L., Liu, Z. K. & Selleby, M., Dec 5 2015, In : Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 51, p. 75-88 14 p.

Research output: Contribution to journalArticle

Enthalpy
Thermodynamics
Solubility
Titanium alloys
Extrapolation
308 Citations (Scopus)

A thin film approach to engineering functionality into oxides

Schlom, D. G., Chen, L. Q., Pan, X., Schmehl, A. & Zurbuchen, M. A., Aug 1 2008, In : Journal of the American Ceramic Society. 91, 8, p. 2429-2454 26 p.

Research output: Contribution to journalArticle

Oxides
oxide
engineering
Thin films
Perovskite
3 Citations (Scopus)

A third-generation charge optimized many body (COMB3) potential for nitrogen-containing organic molecules

Martinez, J., Liang, T., Sinnott, S. B. & Phillpot, S. R., Nov 2017, In : Computational Materials Science. 139, p. 153-161 9 p.

Research output: Contribution to journalArticle

Nitrogen
Charge
Molecules
nitrogen
Binary System
45 Citations (Scopus)

A three-dimensional phase-field model for computer simulation of lamellar structure formation in γTiAl intermetallic alloys

Wen, Y. H., Chen, L., Hazzledine, P. M. & Wang, Y., Jul 17 2001, In : Acta Materialia. 49, 12, p. 2341-2353 13 p.

Research output: Contribution to journalArticle

Lamellar structures
Intermetallics
Interfacial energy
Computer simulation
Phase transitions
4 Citations (Scopus)

A TiAlCu Metallization for ‘n’ Type CoSb x Skutterudites with Improved Performance for High-Temperature Energy Harvesting Applications

Rao, A., Bosak, G., Joshi, B., Keane, J., Nally, L., Peng, A., Perera, S., Waring, A. & Poudel, B., Apr 1 2017, In : Journal of Electronic Materials. 46, 4, p. 2419-2431 13 p.

Research output: Contribution to journalArticle

Skutterudites
metallizing
Energy harvesting
Metallizing
Thermoelectric power
30 Citations (Scopus)

Atmosphere effects in the processing of silicon carbide and silicon oxycarbide thin films and coatings - Code: EP26

Colombo, P., Paulson, T. E. & Pantano, C. G., Jan 1 1994, In : Journal of Sol-Gel Science and Technology. 2, 1-3, p. 601-604 4 p.

Research output: Contribution to journalArticle

Argon
Silicon
Silicon carbide
silicon carbides
polycarbosilanes
1 Citation (Scopus)

Atmospheric controlled processing enabling highly textured NKN with enhanced piezoelectric performance

Gao, L., Dursun, S., Gurdal, A. E., Hennig, E., Zhang, S. & Randall, C. A., Apr 1 2019, In : Journal of the European Ceramic Society. 39, 4, p. 963-972 10 p.

Research output: Contribution to journalArticle

Lead
Grain growth
Processing
Piezoelectric materials
Phase boundaries
41 Citations (Scopus)

Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows

Mathew, K., Montoya, J. H., Faghaninia, A., Dwarakanath, S., Aykol, M., Tang, H., Chu, I. H., Smidt, T., Bocklund, B., Horton, M., Dagdelen, J., Wood, B., Liu, Z. K., Neaton, J., Ong, S. P., Persson, K. & Jain, A., Nov 2017, In : Computational Materials Science. 139, p. 140-152 13 p.

Research output: Contribution to journalArticle

Materials Science
Materials science
materials science
Work Flow
Python
77 Citations (Scopus)

Atomically thin heterostructures based on single-layer tungsten diselenide and graphene

Lin, Y. C., Chang, C. Y. S., Ghosh, R. K., Li, J., Zhu, H., Addou, R., Diaconescu, B., Ohta, T., Peng, X., Lu, N., Kim, M. J., Robinson, J. T., Wallace, R. M., Mayer, T. S., Datta, S., Li, L. J. & Robinson, J. A., Dec 10 2014, In : Nano letters. 14, 12, p. 6936-6941 6 p.

Research output: Contribution to journalArticle

Tungsten
Graphite
Graphene
Heterojunctions
graphene
326 Citations (Scopus)

Atomically thin hexagonal boron nitride probed by ultrahigh-resolution transmission electron microscopy

Alem, N., Erni, R., Kisielowski, C., Rossell, M. D., Gannett, W. & Zettl, A., Oct 12 2009, In : Physical Review B - Condensed Matter and Materials Physics. 80, 15, 155425.

Research output: Contribution to journalArticle

Boron nitride
boron nitrides
Multilayers
Transmission electron microscopy
Atoms
177 Citations (Scopus)

Atomically thin resonant tunnel diodes built from synthetic van der Waals heterostructures

Lin, Y. C., Ghosh, R. K., Addou, R., Lu, N., Eichfeld, S. M., Zhu, H., Li, M. Y., Peng, X., Kim, M. J., Li, L. J., Wallace, R. M., Datta, S. & Robinson, J. A., Jun 19 2015, In : Nature communications. 6, 7311.

Research output: Contribution to journalArticle

Tunnel diodes
tunnel diodes
Graphite
Heterojunctions
graphene
13 Citations (Scopus)

Atomic and electronic basis for solutes strengthened (010) anti-phase boundary of L12 Co3(Al, TM): A comprehensive first-principles study

Wang, W. Y., Xue, F., Zhang, Y., Shang, S. L., Wang, Y., Darling, K. A., Kecskes, L. J., Li, J., Hui, X., Feng, Q. & Liu, Z. K., Feb 15 2018, In : Acta Materialia. 145, p. 30-40 11 p.

Research output: Contribution to journalArticle

Phase boundaries
Atoms
Solid solutions
Chemical bonds
Magnetism
20 Citations (Scopus)

Atomic and electronic basis for the serrations of refractory high-entropy alloys

Wang, W. Y., Shang, S. L., Wang, Y., Han, F., Darling, K. A., Wu, Y., Xie, X., Senkov, O. N., Li, J., Hui, X. D., Dahmen, K. A., Liaw, P. K., Kecskes, L. J. & Liu, Z. K., Dec 1 2017, In : npj Computational Materials. 3, 1, 24.

Research output: Contribution to journalArticle

Refractory materials
Entropy
Electronics
Metallic Glasses
Metallic glass
3 Citations (Scopus)

Atomic and electronic structure of domains walls in a polar metal

Stone, G., Puggioni, D., Lei, S., Gu, M., Wang, K., Wang, Y., Ge, J., Lu, X. Z., Mao, Z., Rondinelli, J. M. & Gopalan, V., Jan 9 2019, In : Physical Review B. 99, 1, 014105.

Research output: Contribution to journalArticle

Crystal atomic structure
Domain walls
atomic structure
Electronic structure
domain wall
15 Citations (Scopus)

Atomic and Electronic Structures of WTe2 Probed by High Resolution Electron Microscopy and ab Initio Calculations

Lu, N., Zhang, C., Lee, C. H., Oviedo, J. P., Nguyen, M. A. T., Peng, X., Wallace, R. M., Mallouk, T. E., Robinson, J. A., Wang, J., Cho, K. & Kim, M. J., May 5 2016, In : Journal of Physical Chemistry C. 120, 15, p. 8364-8369 6 p.

Research output: Contribution to journalArticle

Crystal atomic structure
High resolution electron microscopy
atomic structure
Electronic structure
Transition metals
19 Citations (Scopus)

Atomic force microscopy and real atomic resolution. Simple computer simulations

Koutsos, V., Manias, E., Brinke, G. T. & Hadziioannou, G., Apr 10 1994, In : EPL. 26, 2, p. 103-107 5 p.

Research output: Contribution to journalArticle

computerized simulation
atomic force microscopy
atoms
crystal lattices
artifacts
15 Citations (Scopus)

Atomic force microscopy visualization of poly(urethane urea) microphase rearrangements under aqueous environment

Agnihotri, A., Garrett, J. T., Runt, J. & Siedlecki, C. A., Jan 1 2006, In : Journal of Biomaterials Science, Polymer Edition. 17, 1, p. 227-238 12 p.

Research output: Contribution to journalArticle

Atomic Force Microscopy
Urethane
Urea
Atomic force microscopy
Polymers
2 Citations (Scopus)

Atomic layer deposition of ZnO on MoS 2 and WSe 2

Walter, T. N., Lee, S., Zhang, X., Chubarov, M., Redwing, J. M., Jackson, T. N. & Mohney, S. E., Jun 30 2019, In : Applied Surface Science. 480, p. 43-51 9 p.

Research output: Contribution to journalArticle

Atomic layer deposition
Nucleation
Plasmas
Substrates
Semiconductor devices
8 Citations (Scopus)

Atomic-Level Mechanisms of Nucleation of Pure Liquid Metals during Rapid Cooling

Han, J., Wang, C., Liu, X., Wang, Y., Liu, Z. K. & Jiang, J., Dec 21 2015, In : ChemPhysChem. 16, 18, p. 3916-3927 12 p.

Research output: Contribution to journalArticle

liquid metals
Liquid metals
Nucleation
nucleation
Cooling

Atomic mobility evaluation and diffusion matrix for fcc_A1 Co–V–W alloys

Wen, S., Du, Y., Liu, Y., Zhou, P. & Liu, Z. K., Oct 30 2019, In : Journal of Materials Science. 54, 20, p. 13420-13432 13 p.

Research output: Contribution to journalArticle

Chemical analysis
Superalloys
Carbides
Activation energy
Thermodynamics
1 Citation (Scopus)

Atomic picture of structural relaxation in silicate glasses

Song, W., Li, X., Wang, B., Anoop Krishnan, N. M., Goyal, S., Smedskjaer, M. M., Mauro, J., Hoover, C. G. & Bauchy, M., Jun 10 2019, In : Applied Physics Letters. 114, 23, 233703.

Research output: Contribution to journalArticle

Open Access
silicates
glass
rings
sodium silicates
residual stress
19 Citations (Scopus)

Atomic-resolution imaging of electrically induced oxygen vacancy migration and phase transformation in SrCoO2.5-σ

Zhang, Q., He, X., Shi, J., Lu, N., Li, H., Yu, Q., Zhang, Z., Chen, L. Q., Morris, B., Xu, Q., Yu, P., Gu, L., Jin, K. & Nan, C. W., Dec 1 2017, In : Nature communications. 8, 1, 104.

Research output: Contribution to journalArticle

Oxygen vacancies
phase transformations
Phase transitions
Oxygen
Imaging techniques
135 Citations (Scopus)

Atomic resolution imaging of grain boundary defects in monolayer chemical vapor deposition-grown hexagonal boron nitride

Gibb, A. L., Alem, N., Chen, J. H., Erickson, K. J., Ciston, J., Gautam, A., Linck, M. & Zettl, A., May 8 2013, In : Journal of the American Chemical Society. 135, 18, p. 6758-6761 4 p.

Research output: Contribution to journalArticle

Boron nitride
Chemical vapor deposition
Monolayers
Grain boundaries
Imaging techniques

Atomic scale analysis of cubic zirconia grain boundaries

Dickey, E. C., Fan, X., Yong, M., Sinnott, S. B. & Pennycook, S. J., Dec 1 2000, In : Materials Research Society Symposium - Proceedings. 589, p. 323-328 6 p.

Research output: Contribution to journalArticle

zirconium oxides
Zirconia
Grain boundaries
grain boundaries
Cations
7 Citations (Scopus)

Atomic scale imaging of competing polar states in a Ruddlesden-Popper layered oxide

Stone, G., Ophus, C., Birol, T., Ciston, J., Lee, C. H., Wang, K., Fennie, C. J., Schlom, D. G., Alem, N. & Gopalan, V., Aug 31 2016, In : Nature communications. 7, 12572.

Research output: Contribution to journalArticle

Scanning Transmission Electron Microscopy
Oxides
Electron Microscopy
topology
Tuning

Atomic-scale measurement of polar entropy

Mukherjee, D., Prokhorenko, S., Miao, L., Wang, K., Bousquet, E., Gopalan, V. & Alem, N., Sep 3 2019, In : Physical Review B. 100, 10, 104102.

Research output: Contribution to journalArticle

Entropy
entropy
Niobium
niobium
Ferroelectric materials

Atomic-scale mechanism of internal structural relaxation screening at polar interfaces

Li, M., Cheng, X., Li, N., Liu, H. J., Huang, Y. L., Liu, K., Chu, Y. H., Yu, D., Chen, L. Q., Ikuhara, Y. & Gao, P., May 25 2018, In : Physical Review B. 97, 18, 180103.

Research output: Contribution to journalArticle

Structural relaxation
Screening
screening
Polarization
polarization
84 Citations (Scopus)

Atomic-scale mechanisms of ferroelastic domain-wall-mediated ferroelectric switching

Gao, P., Britson, J., Jokisaari, J. R., Nelson, C. T., Baek, S. H., Wang, Y., Eom, C. B., Chen, L. Q. & Pan, X., Jan 1 2013, In : Nature communications. 4, 2791.

Research output: Contribution to journalArticle

Nanostructures
Domain walls
Ferroelectric materials
Glass
domain wall
1 Citation (Scopus)

Atomic-scale quantification of the chemical modification of polystyrene through S, SC, and SH deposition from molecular dynamics simulations

Choudhary, K., Hill, L. B., Glosser, C., Kemper, T. W., Bucholz, E. W. & Sinnott, S. B., Jun 13 2013, In : Journal of Physical Chemistry C. 117, 23, p. 12103-12110 8 p.

Research output: Contribution to journalArticle

Polystyrenes
Chemical modification
Molecular dynamics
polystyrene
molecular dynamics
31 Citations (Scopus)

Atomic structure and diffusivity in liquid Al80Ni20 by ab initio molecular dynamics simulations

Wang, W. Y., Fang, H. Z., Shang, S., Zhang, H., Wang, Y., Hui, X., Mathaudhu, S. & Liu, Z., Aug 1 2011, In : Physica B: Condensed Matter. 406, 15-16, p. 3089-3097 9 p.

Research output: Contribution to journalArticle

atomic structure
diffusivity
Molecular dynamics
molecular dynamics
Bond number
78 Citations (Scopus)

Atomic structure of Zr41.2Ti13.8Cu12.5Ni10Be 22.5 bulk metallic glass alloy

Hui, X., Fang, H. Z., Chen, G. L., Shang, S., Wang, Y., Qin, J. Y. & Liu, Z., Jan 1 2009, In : Acta Materialia. 57, 2, p. 376-391 16 p.

Research output: Contribution to journalArticle

Metallic glass
Molecular dynamics
Glass
Atoms
Glass transition temperature
17 Citations (Scopus)

Atomic structures of Zr-based metallic glasses

Hui, X. D., Liu, X. J., Gao, R., Hou, H. Y., Fang, H. Z., Liu, Z. & Chen, G. L., Apr 1 2008, In : Science in China, Series G: Physics, Mechanics and Astronomy. 51, 4, p. 400-413 14 p.

Research output: Contribution to journalArticle

metallic glasses
atomic structure
nanocrystals
molecular dynamics
periodic variations
90 Citations (Scopus)

Atomistic calculations of interfacial energies, nucleus shape and size of θ′ precipitates in Al-Cu alloys

Hu, S. Y., Baskes, M. I., Stan, M. & Chen, L., Oct 1 2006, In : Acta Materialia. 54, 18, p. 4699-4707 9 p.

Research output: Contribution to journalArticle

Interfacial energy
Precipitates
Nucleation
Metastable phases
Strengthening (metal)

Atomistic modeling of the detailed structure of Si/SiO2 interfaces using AIDA-TEM (Ab-initio Interface Defect detection by Analytic Transmission Electron Microscopy)

Windl, W., Liang, T., Lopatin, S. & Duscher, G., Sep 4 2003, In : Microscopy and Microanalysis. 9, SUPPL. 2, p. 826-827 2 p.

Research output: Contribution to journalArticle

Transmission electron microscopy
transmission electron microscopy
defects
Defect detection
46 Citations (Scopus)

Atomistic simulation of lipid and DiI dynamics in membrane bilayers under tension

Muddana, H. S., Gullapalli, R. R., Manias, E. & Butler, P. J., Jan 28 2011, In : Physical Chemistry Chemical Physics. 13, 4, p. 1368-1378 11 p.

Research output: Contribution to journalArticle

1,2-Dipalmitoylphosphatidylcholine
lipids
membranes
Membranes
Lipids
48 Citations (Scopus)

Atomistic simulations of copper oxidation and Cu/Cu2O interfaces using charge-optimized many-body potentials

Devine, B., Shan, T. R., Cheng, Y. T., McGaughey, A. J. H., Lee, M., Phillpot, S. R. & Sinnott, S. B., Sep 12 2011, In : Physical Review B - Condensed Matter and Materials Physics. 84, 12, 125308.

Research output: Contribution to journalArticle

Molecular oxygen
Copper
copper
Oxidation
oxidation
25 Citations (Scopus)

Atomistic simulations of interactions between Cu precipitates and an edge dislocation in a B.C.C. Fe single crystal

Hu, S. Y., Schmauder, S. & Chen, L., Aug 1 2000, In : Physica Status Solidi (B) Basic Research. 220, 2, p. 845-856 12 p.

Research output: Contribution to journalArticle

Edge dislocations
edge dislocations
Precipitates
precipitates
Single crystals
18 Citations (Scopus)
Diamond
Diamonds
diamonds
Thin films
Film growth
26 Citations (Scopus)

Atomistic simulations of the adsorption and migration barriers of Cu adatoms on ZnO surfaces using COMB potentials

Cheng, Y. T., Shan, T. R., Devine, B., Lee, D., Liang, T., Hinojosa, B. B., Phillpot, S. R., Asthagiri, A. & Sinnott, S. B., Aug 1 2012, In : Surface Science. 606, 15-16, p. 1280-1288 9 p.

Research output: Contribution to journalArticle

Adatoms
Surface charge
adatoms
Density functional theory
Adsorption
45 Citations (Scopus)

Atomistic simulations of the nanometer-scale indentation of amorphous-carbon thin films

Sinnott, S. B., Colton, R. J., White, C. T., Shenderova, O. A., Brenner, D. W. & Harrison, J. A., Jan 1 1997, In : Journal of Vacuum Science and Technology A: Vacuum, Surfaces and Films. 15, 3, p. 936-940 5 p.

Research output: Contribution to journalArticle

Carbon films
Amorphous carbon
indentation
Indentation
Thin films
53 Citations (Scopus)

Atomistic understanding of the network dilation anomaly in ion-exchanged glass

Tandia, A., Vargheese, K. D., Mauro, J. & Varshneya, A. K., Jan 15 2012, In : Journal of Non-Crystalline Solids. 358, 2, p. 316-320 5 p.

Research output: Contribution to journalArticle

Ions
anomalies
Glass
glass
ions
39 Citations (Scopus)

Atom probe analyses and numerical calculation of ternary phase diagram in Ni-Al-V system

Zapolsky, H., Pareige, C., Marteau, L., Blavette, D. & Chen, L. Q., Mar 2001, In : Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 25, 1, p. 125-134 10 p.

Research output: Contribution to journalArticle

Systems (metallurgical)
Phase diagrams
Atoms
Aluminum
Vanadium