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disulfides
Disulfides
Transition metals
Density functional theory
Sulfides

An alternative approach to predict Seebeck coefficients: Application to La3−xTe4

Wang, Y., Chong, X., Hu, Y. J., Shang, S., Drymiotis, F. R., Firdosy, S. A., Star, K. E., Fleurial, J. P., Ravi, V. A., Chen, L. & Liu, Z., Aug 1 2019, In : Scripta Materialia. 169, p. 87-91 5 p.

Research output: Contribution to journalArticle

Seebeck coefficient
Seebeck effect
Electronic density of states
thermoelectric materials
Charge carriers
14 Citations (Scopus)

A piezoelectric, strain-controlled antiferromagnetic memory insensitive to magnetic fields

Yan, H., Feng, Z., Shang, S., Wang, X., Hu, Z., Wang, J., Zhu, Z., Wang, H., Chen, Z., Hua, H., Lu, W., Wang, J., Qin, P., Guo, H., Zhou, X., Leng, Z., Liu, Z., Jiang, C., Coey, M. & Liu, Z., Feb 1 2019, In : Nature nanotechnology. 14, 2, p. 131-136 6 p.

Research output: Contribution to journalLetter

Magnetic fields
Data storage equipment
tunnel junctions
room temperature
magnetic fields

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

Computer simulation of thermodynamic factors in Ni-Al and Cu-Ag liquid alloys

Belova, I. V., Ahmed, T., Sarder, U., Yi Wang, W., Kozubski, R., Liu, Z., Holland-Moritz, D., Meyer, A. & Murch, G. E., Aug 1 2019, In : Computational Materials Science. 166, p. 124-135 12 p.

Research output: Contribution to journalArticle

liquid alloys
Structure Factor
Thermodynamics
Computer Simulation
computerized simulation

Effects of Hf, Y, and Zr on Alumina Scale Growth on NiAlCr and NiAlPt Alloys

Kim, D. E., Shang, S., Li, Z., Gleeson, B. & Liu, Z., Oct 1 2019, In : Oxidation of Metals. 92, 3-4, p. 303-313 11 p.

Research output: Contribution to journalArticle

Aluminum Oxide
Alumina
Doping (additives)
Oxides
Chemical elements
1 Citation (Scopus)

ESPEI for efficient thermodynamic database development, modification, and uncertainty quantification: Application to Cu-Mg

Bocklund, B., Otis, R., Egorov, A., Obaied, A., Roslyakova, I. & Liu, Z. K., Jun 1 2019, In : MRS Communications. 9, 2, p. 618-627 10 p.

Research output: Contribution to journalArticle

Thermodynamics
Gibbs free energy
Software packages
Phase equilibria
Parameter estimation

Experimental isothermal section of the Nb-Ni-Ru ternary system at 1100 °C

Long, Q. X., Zhou, J., Sun, Q., Du, Y., Liu, S., Jin, Z., Yao, Q., Deng, J., Zhou, H., Shang, S. L. & Liu, Z. K., Nov 25 2019, In : Journal of Alloys and Compounds. 810, 151801.

Research output: Contribution to journalArticle

Electron probe microanalysis
Ternary systems
Phase equilibria
Solid solutions
X ray diffraction
1 Citation (Scopus)

First-principles lattice dynamics and thermodynamic properties of pre-perovskite PbTiO 3

Zhou, M. J., Wang, Y., Ji, Y., Liu, Z., Chen, L. & Nan, C. W., Jun 1 2019, In : Acta Materialia. 171, p. 146-153 8 p.

Research output: Contribution to journalArticle

Lattice vibrations
Perovskite
Thermodynamic properties
Nanowires
Entropy

From random stacking faults to polytypes: A 12-layer NiSn4 polytype

Leineweber, A., Wolf, C., Kalanke, P., Schimpf, C., Becker, H., Shang, S. & Liu, Z., Feb 5 2019, In : Journal of Alloys and Compounds. 774, p. 265-273 9 p.

Research output: Contribution to journalArticle

Stacking faults
Temperature
Diffraction patterns
Crystal structure
5 Citations (Scopus)

High Performance Anion Exchange Membrane Fuel Cells Enabled by Fluoropoly(olefin) Membranes

Zhu, L., Peng, X., Shang, S., Kwasny, M. T., Zimudzi, T., Yu, X., Saikia, N., Pan, J., Liu, Z., Tew, G. N., Mustain, W. E., Yandrasits, M. & Hickner, M. A., Jun 27 2019, In : Advanced Functional Materials. 29, 26, 1902059.

Research output: Contribution to journalArticle

Alkenes
alkenes
Olefins
fuel cells
Anions

High-throughput thermodynamic calculations of phase equilibria in solidified 6016 Al-alloys

Zhang, C., Jiang, X., Zhang, R., Wang, X., Yin, H., Qu, X. & Liu, Z., Sep 1 2019, In : Computational Materials Science. 167, p. 19-24 6 p.

Research output: Contribution to journalArticle

Phase Equilibria
Phase equilibria
High Throughput
Thermodynamics
Throughput
3 Citations (Scopus)

Integrated computational materials engineering for advanced materials: A brief review

Yi Wang, W., Li, J., Liu, W. & Liu, Z. K., Feb 15 2019, In : Computational Materials Science. 158, p. 42-48 7 p.

Research output: Contribution to journalArticle

engineering
Engineering
manufacturing
Data-driven
embrittlement

Local electronic descriptors for solute-defect interactions in bcc refractory metals

Hu, Y. J., Zhao, G., Zhang, B., Yang, C., Zhang, M., Liu, Z. K., Qian, X. & Qi, L., Dec 1 2019, In : Nature communications. 10, 1, 4484.

Research output: Contribution to journalArticle

Open Access
refractory metals
Refractory metals
solutes
Metals
Defects
2 Citations (Scopus)

Local lattice distortion mediated formation of stacking faults in Mg alloys

Wang, W. Y., Tang, B., Shang, S. L., Wang, J., Li, S., Wang, Y., Zhu, J., Wei, S., Wang, J., Darling, K. A., Mathaudhu, S. N., Wang, Y., Ren, Y., Hui, X. D., Kecskes, L. J., Li, J. & Liu, Z. K., May 15 2019, In : Acta Materialia. 170, p. 231-239 9 p.

Research output: Contribution to journalArticle

Stacking faults
Crystal lattices
Atoms
Defects
Synchrotrons
1 Citation (Scopus)

Mass and thermal transport in liquid Cu-Ag alloys

Sarder, U., Ahmed, T., Wang, W. Y., Kozubski, R., Liu, Z., Belova, I. V. & Murch, G. E., Feb 16 2019, In : Philosophical Magazine. 99, 4, p. 468-491 24 p.

Research output: Contribution to journalArticle

unity
liquids
liquid alloys
embedded atom method
diffusion coefficient
1 Citation (Scopus)

Measurement of interdiffusivity for fcc_A1 Co-V-W alloys

Wen, S., Du, Y., Liu, Y., Zhou, P., Wang, J. & Liu, Z., Jan 1 2019, (Accepted/In press) In : International Journal of Refractory Metals and Hard Materials. 105134.

Research output: Contribution to journalArticle

Chemical analysis
Diffusion in solids
Electron probe microanalysis
Carbides
Thermodynamics

Microstructure, mechanical properties and cutting performances of TiSiCN super-hard nanocomposite coatings deposited using CVD method under the guidance of thermodynamic calculations

Qiu, L., Du, Y., Wu, L., Wang, S., Zhu, J., Cheng, W., Tan, Z., Yin, L., Liu, Z. & Layyous, A., Nov 25 2019, In : Surface and Coatings Technology. 378, 124956.

Research output: Contribution to journalArticle

Chemical vapor deposition
Nanocomposites
nanocomposites
vapor deposition
Thermodynamics
2 Citations (Scopus)

Multipoint Defect Synergy Realizing the Excellent Thermoelectric Performance of n-Type Polycrystalline SnSe via Re Doping

Ge, Z. H., Qiu, Y., Chen, Y. X., Chong, X., Feng, J., Liu, Z. & He, J., Jul 11 2019, In : Advanced Functional Materials. 29, 28, 1902893.

Research output: Contribution to journalArticle

Rhenium
rhenium
Doping (additives)
Point defects
Defects

Multiscale Entropy and Its Implications to Critical Phenomena, Emergent Behaviors, and Information

Liu, Z., Li, B. & Lin, H., Aug 15 2019, In : Journal of Phase Equilibria and Diffusion. 40, 4, p. 508-521 14 p.

Research output: Contribution to journalArticle

Macros
critical point
Entropy
Statistics
entropy

Phase equilibria of Ti–Al–V system at 1300 °C

Zhang, H., Lin, J., Liang, Y., Xu, S., Xu, Y., Shang, S. L. & Liu, Z. K., Dec 2019, In : Intermetallics. 115, 106609.

Research output: Contribution to journalArticle

Phase structure
Phase equilibria
Electron probe microanalysis
Electron diffraction
X ray diffraction
1 Citation (Scopus)

Quantified uncertainty in thermodynamic modeling for materials design

Paulson, N. H., Bocklund, B. J., Otis, R. A., Liu, Z. & Stan, M., Aug 1 2019, In : Acta Materialia. 174, p. 9-15 7 p.

Research output: Contribution to journalArticle

Thermodynamics
Chemical analysis
Phase diagrams
Phase stability
Phase boundaries

Sintering mechanism of Cu-9Al alloy prepared from elemental powders

Deng, Z., Yin, H., Zhang, C., Zhang, G., Zhang, T., Liu, Z. K., Wang, H. & Qu, X., Aug 2019, In : Progress in Natural Science: Materials International. 29, 4, p. 425-431 7 p.

Research output: Contribution to journalArticle

Open Access
Powders
Sintering
Copper
Microstructure
Liquids

Study on impact of Cr and Mo on diffusion of H in 2.25Cr1Mo steel using first-principle calculations

Wang, W., Li, C., Shang, S. L., Cao, J., Liu, Z. K. & Fang, C., Nov 2019, In : Journal of Nuclear Materials. 525, p. 152-160 9 p.

Research output: Contribution to journalArticle

Steel
tritium
steels
boilers
Tritium

Synergetic effects of solute and strain in biocompatible Zn-based and Mg-based alloys

Guo, Y. Q., Zhang, S. H., Beyerlein, I. J., Legut, D., Shang, S. L., Liu, Z. K. & Zhang, R. F., Dec 2019, In : Acta Materialia. 181, p. 423-438 16 p.

Research output: Contribution to journalArticle

Stents
Density functional theory
Strengthening (metal)
Stacking faults
Bond length
2 Citations (Scopus)

Synthesis and understanding of Na11Sn2PSe12 with enhanced ionic conductivity for all-solid-state Na-ion battery

Yu, Z., Shang, S. L., Wang, D., Li, Y. C., Yennawar, H. P., Li, G., Huang, H. T., Gao, Y., Mallouk, T. E., Liu, Z. K. & Wang, D., Feb 2019, In : Energy Storage Materials. 17, p. 70-77 8 p.

Research output: Contribution to journalArticle

Ionic conductivity
Electrolytes
Ions
Alkali Metals
Alkali metals
1 Citation (Scopus)

Thermodynamic modeling of the Si-Y system aided by first-principles and phonon calculations

Zhang, Z., Chu, M. Y., Zhao, X. S., Li, K., Shang, S. L., Liu, Z. K. & Shen, J. Y., Jun 2019, In : Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 65, p. 282-290 9 p.

Research output: Contribution to journalArticle

Thermodynamics
Gibbs free energy
Phase equilibria
Eutectics
Phase diagrams
1 Citation (Scopus)

Thermodynamic properties and phase stability of the Ba-Bi system: A combined computational and experimental study

Liu, J., Guan, P. W., Marker, C. N., Smith, N. D., Orabona, N., Shang, S., Kim, H. & Liu, Z., Jan 15 2019, In : Journal of Alloys and Compounds. 771, p. 281-289 9 p.

Research output: Contribution to journalArticle

Phase stability
Thermodynamic properties
Liquids
Isothermal annealing
Gibbs free energy

When a defect is a pathway to improve stability: a case study of the L12 Co3TM superlattice intrinsic stacking fault

Zhang, Y., Li, J., Wang, W. Y., Li, P., Tang, B., Wang, J., Kou, H., Shang, S., Wang, Y., Kecskes, L. J., Hui, X., Feng, Q. & Liu, Z., Nov 15 2019, In : Journal of Materials Science. 54, 21, p. 13609-13618 10 p.

Research output: Contribution to journalArticle

Stacking faults
Defects
Ising model
Phase transitions
Phase boundaries
2018
6 Citations (Scopus)

Accelerating exploitation of Co-Al-based superalloys from theoretical study

Xu, W. W., Shang, S. L., Wang, C. P., Gang, T. Q., Huang, Y. F., Chen, L. J., Liu, X. J. & Liu, Z. K., Mar 15 2018, In : Materials and Design. 142, p. 139-148 10 p.

Research output: Contribution to journalArticle

Alloying elements
Superalloys
Phase stability
Charge density
Chemical elements
5 Citations (Scopus)
Creep
Local density approximation
Creep resistance
Stacking faults
Elastic constants

A first-principles based description of the Hf-Ni system supported by high-temperature synchrotron experiments

Ross, A. J., Gheno, T., Ray, P. K., Kramer, M. J., Liu, X. L., Lindwall, G., Zhou, B., Shang, S. L., Gleeson, B. & Liu, Z. K., Oct 10 2018, In : Thermochimica Acta. 668, p. 142-151 10 p.

Research output: Contribution to journalArticle

Synchrotrons
synchrotrons
solubility
Solubility
heat resistant alloys
14 Citations (Scopus)

A quaternary sodium superionic conductor - Na10.8Sn1.9PS11.8

Yu, Z., Shang, S. L., Gao, Y., Wang, D., Li, X., Liu, Z. K. & Wang, D., May 2018, In : Nano Energy. 47, p. 325-330 6 p.

Research output: Contribution to journalArticle

Sodium
Ions
Ionic conductivity
Sulfides
Electrolytes
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
9 Citations (Scopus)

Characterization of a functionally graded material of Ti-6Al-4V to 304L stainless steel with an intermediate V section

Bobbio, L. D., Bocklund, B., Otis, R., Borgonia, J. P., Dillon, R. P., Shapiro, A. A., McEnerney, B., Liu, Z. K. & Beese, A. M., Apr 25 2018, In : Journal of Alloys and Compounds. 742, p. 1031-1036 6 p.

Research output: Contribution to journalArticle

Functionally graded materials
Stainless Steel
3D printers
Stainless steel
Joining
17 Citations (Scopus)

Computation of entropies and phase equilibria in refractory V-Nb-Mo-Ta-W high-entropy alloys

Wang, Y., Yan, M., Zhu, Q., Wang, W. Y., Wu, Y., Hui, X., Otis, R., Shang, S. L., Liu, Z. K. & Chen, L. Q., Jan 15 2018, In : Acta Materialia. 143, p. 88-101 14 p.

Research output: Contribution to journalArticle

Phase equilibria
Refractory materials
Entropy
Phase separation
Phase stability
2 Citations (Scopus)

Control of Epitaxial BaFe2As2 Atomic Configurations with Substrate Surface Terminations

Kang, J. H., Xie, L., Wang, Y., Lee, H., Campbell, N., Jiang, J., Ryan, P. J., Keavney, D. J., Lee, J. W., Kim, T. H., Pan, X., Chen, L. Q., Hellstrom, E. E., Rzchowski, M. S., Liu, Z. K. & Eom, C. B., Oct 10 2018, In : Nano letters. 18, 10, p. 6347-6352 6 p.

Research output: Contribution to journalArticle

Epitaxial films
Superconducting transition temperature
Thin films
Superconducting films
High temperature superconductors

Data set for diffusion coefficients and relative creep rate ratios of 26 dilute Ni-X alloy systems from first-principles calculations

Hargather, C. Z., Shang, S. & Liu, Z., Oct 1 2018, In : Data in Brief. 20, p. 1537-1551 15 p.

Research output: Contribution to journalArticle

Social Responsibility
Thermodynamics
Temperature
Datasets
4 Citations (Scopus)

Deposition of CVD-TiCN and TiAlN coatings guided with thermodynamic calculations

Du, L., Wang, S., Du, Y., Qiu, L., Chen, Z., Chen, X., Liu, Z. K. & Zhang, C., Apr 2018, In : International Journal of Materials Research. 109, 4, p. 277-283 7 p.

Research output: Contribution to journalArticle

Chemical vapor deposition
vapor deposition
Thermodynamics
coatings
Coatings

Effect of alloying elements on the stacking fault energies of dilute al-based alloys

Gao, Q., Zhang, H., Yang, R., Fan, Z., Liu, Y., Wang, J., Geng, X., Gao, Y., Shang, S., Du, Y. & Liu, Z., Jan 1 2018, In : Journal of Mining and Metallurgy, Section B: Metallurgy. 54, 2, p. 185-196 12 p.

Research output: Contribution to journalArticle

Stacking faults
Alloying elements
stacking
energy
titanium nickelide
7 Citations (Scopus)

Effects of alloying elements on the elastic properties of bcc Ti-X alloys from first-principles calculations

Marker, C., Shang, S. L., Zhao, J. C. & Liu, Z. K., Feb 1 2018, In : Computational Materials Science. 142, p. 215-226 12 p.

Research output: Contribution to journalArticle

First-principles Calculation
Implant
Young's Modulus
Elastic Properties
Alloying elements
5 Citations (Scopus)

Elastic properties of long periodic stacking ordered phases in Mg-Gd-Al alloys: A first-principles study

Kim, H., Wang, W. Y., Shang, S., Kecskes, L. J., Darling, K. A. & Liu, Z., Jul 1 2018, In : Intermetallics. 98, p. 18-27 10 p.

Research output: Contribution to journalArticle

Stiffness
Atoms
Ductility
15 Citations (Scopus)

Electrically reversible cracks in an intermetallic film controlled by an electric field

Liu, Z. Q., Liu, J. H., Biegalski, M. D., Hu, J. M., Shang, S. L., Ji, Y., Wang, J. M., Hsu, S. L., Wong, A. T., Cordill, M. J., Gludovatz, B., Marker, C., Yan, H., Feng, Z. X., You, L., Lin, M. W., Ward, T. Z., Liu, Z. K., Jiang, C. B., Chen, L. Q. & 3 others, Ritchie, R. O., Christen, H. M. & Ramesh, R., Dec 1 2018, In : Nature communications. 9, 1, 9.

Research output: Contribution to journalArticle

Intermetallics
intermetallics
cracks
Electric fields
Cracks
2 Citations (Scopus)

Experimental analysis and thermodynamic calculations of an additively manufactured functionally graded material of v to Invar 36

Bobbio, L. D., Bocklund, B., Otis, R., Borgonia, J. P., Dillon, R. P., Shapiro, A. A., McEnerney, B., Liu, Z. & Beese, A. M., Jun 13 2018, In : Journal of Materials Research. 33, 11, p. 1642-1649 8 p.

Research output: Contribution to journalArticle

Functionally graded materials
3D printers
manufacturing
Thermodynamics
thermodynamics
6 Citations (Scopus)
Impurities
impurities
coefficients
electron probes
microanalysis

First-principles calculations and thermodynamic modelling of long periodic stacking ordered (LPSO) phases in Mg-Al-Gd

Kim, H., Ross, A. J., Shang, S., Wang, Y., Kecskes, L. J. & Liu, Z., Dec 1 2018, In : Materialia. 4, p. 192-202 11 p.

Research output: Contribution to journalArticle

Thermodynamics
Phase stability
Phase equilibria
Phase diagrams
Thermodynamic properties
3 Citations (Scopus)

First-principles calculations of lattice dynamics and thermodynamic properties for Yb14MnSb11

Wang, Y., Hu, Y. J., Firdosy, S. A., Star, K. E., Fleurial, J. P., Ravi, V. A., Chen, L. Q., Shang, S. L. & Liu, Z. K., Jan 28 2018, In : Journal of Applied Physics. 123, 4, 045102.

Research output: Contribution to journalArticle

dynamic characteristics
thermodynamic properties
electronics
specific heat
p-type semiconductors
6 Citations (Scopus)

First-principles thermodynamic theory of Seebeck coefficients

Wang, Y., Hu, Y. J., Bocklund, B., Shang, S. L., Zhou, B. C., Liu, Z. K. & Chen, L. Q., Dec 3 2018, In : Physical Review B. 98, 22, 224101.

Research output: Contribution to journalArticle

Seebeck coefficient
Seebeck effect
Thermodynamics
thermodynamics
thermoelectric materials
14 Citations (Scopus)

High thermoelectric performance of few-quintuple Sb2Te3 nanofilms

Li, Z., Miao, N., Zhou, J., Sun, Z., Liu, Z. & Xu, H., Jan 1 2018, In : Nano Energy. 43, p. 285-290 6 p.

Research output: Contribution to journalArticle

Surface states
Surface relaxation
Antimony
Nanoelectronics
Seebeck coefficient
3 Citations (Scopus)

Interdiffusion and thermotransport in Ni–Al liquid alloys

Ahmed, T., Wang, W. Y., Kozubski, R., Liu, Z., Belova, I. V. & Murch, G. E., Aug 23 2018, In : Philosophical Magazine. 98, 24, p. 2221-2246 26 p.

Research output: Contribution to journalArticle

liquid alloys
heat
Onsager phenomenological coefficient
molecular dynamics
formalism