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1

Thermal conductivity of UO2fuel: Predicting fuel performance from simulation

Simon R. Phillpot, Anter El-Azab, Aleksandr Chernatynskiy, James S. Tulenko

Journal:

JOM Journal of the Minerals, Metals and Materials Society

Year:

2011

Language:

english

File:

PDF, 862 KB

english, 2011

2

Low thermal conductivity oxides

Pan, Wei, Phillpot, Simon R., Wan, Chunlei, Chernatynskiy, Aleksandr, Qu, Zhixue

Journal:

Year:

2012

Language:

english

File:

PDF, 937 KB

english, 2012

3

Segregation of ruthenium to edge dislocations in uranium dioxide

Goyal, Anuj, Rudzik, Thomas, Deng, Bowen, Hong, Minki, Chernatynskiy, Aleksandr, Sinnott, Susan B., Phillpot, Simon R.

Journal:

Journal of Nuclear Materials

Year:

2013

Language:

english

File:

PDF, 1.77 MB

english, 2013

4

Interaction between voids and grain boundaries in UO2 by molecular-dynamics simulation

Chiang, Tsu-Wu, Chernatynskiy, Aleksandr, Sinnott, Susan B., Phillpot, Simon R.

Journal:

Journal of Nuclear Materials

Year:

2014

Language:

english

File:

PDF, 3.74 MB

english, 2014

5

Effects of edge dislocations on thermal transport in UO2

Deng, B., Chernatynskiy, A., Shukla, P., Sinnott, S.B., Phillpot, S.R.

Journal:

Journal of Nuclear Materials

Year:

2013

Language:

english

File:

PDF, 958 KB

english, 2013

6

Effect of pores and He bubbles on the thermal transport properties of UO2 by molecular dynamics simulation

Lee, C.-W., Chernatynskiy, A., Shukla, P., Stoller, R.E., Sinnott, S.B., Phillpot, S.R.

Journal:

Journal of Nuclear Materials

Year:

2015

Language:

english

File:

PDF, 1.30 MB

english, 2015

7

A molecular dynamics study of tilt grain boundary resistance to slip and heat transfer in nanocrystalline silicon

Chen, Xiang, Xiong, Liming, Chernatynskiy, Aleksandr, Chen, Youping

Journal:

Journal of Applied Physics

Year:

2014

Language:

english

File:

PDF, 10.40 MB

english, 2014

8

Deformation processes in polycrystalline Zr by molecular dynamics simulations

Lu, Zizhe, Noordhoek, Mark J., Chernatynskiy, Aleksandr, Sinnott, Susan B., Phillpot, Simon R.

Journal:

Journal of Nuclear Materials

Year:

2015

Language:

english

File:

PDF, 6.85 MB

english, 2015

9

Systematic investigation of the misorientation- and temperature-dependent Kapitza resistance in CeO2

Chernatynskiy, Aleksandr, Bai, Xian-Ming, Gan, Jian

Journal:

International Journal of Heat and Mass Transfer

Year:

2016

Language:

english

File:

PDF, 1.78 MB

english, 2016

10

Nanoindentation of ZrO 2 and ZrO 2 /Zr systems by molecular dynamics simulation

Lu, Zizhe, Chernatynskiy, Aleksandr, Noordhoek, Mark J., Sinnott, Susan B., Phillpot, Simon R.

Journal:

Journal of Nuclear Materials

Year:

2017

Language:

english

File:

PDF, 10.30 MB

english, 2017

11

Energetics and kinetics of metal impurities in the low-temperature ordered phase of V2C from first-principles calculations

Demaske, B.J., Chernatynskiy, A., Phillpot, S.R.

Journal:

Journal of Nuclear Materials

Year:

2019

Language:

english

File:

PDF, 1.02 MB

english, 2019

12

Effect of grain boundary angle on the thermal conductivity of nanostructured bicrystal ZnO based on the molecular dynamics simulation method

Liu, Yingguang, Bian, Yongqing, Chernatynskiy, Aleksandr, Han, Zhonghe

Journal:

International Journal of Heat and Mass Transfer

Year:

2019

Language:

english

File:

PDF, 1.40 MB

english, 2019

13

Anisotropic thermal properties in orthorhombic perovskites

B. Steele, A. D. Burns, A. Chernatynskiy, R. W. Grimes, S. R. Phillpot

Journal:

Journal of Materials Science

Year:

2010

Language:

english

File:

PDF, 830 KB

english, 2010

14

Effect of inversion on thermoelastic and thermal transport properties of MgAl2O4spinel by atomistic simulation

P. Shukla, A. Chernatynskiy, J. C. Nino, S. B. Sinnott, S. R. Phillpot

Journal:

Journal of Materials Science

Year:

2011

Language:

english

File:

PDF, 678 KB

english, 2011

15

Phonon-Mediated Thermal Conductivity in Ionic Solids by Lattice Dynamics-Based Methods

Aleksandr Chernatynskiy, Joseph E. Turney, Alan J. H. McGaughey, Cristina H. Amon, Simon R. Phillpot

Journal:

Journal of the American Ceramic Society

Year:

2011

Language:

english

File:

PDF, 575 KB

english, 2011

16

Critical assessment of UO2classical potentials for thermal conductivity calculations

Chernatynskiy, Aleksandr, Flint, Charles, Sinnott, Susan B., Phillpot, Simon R.

Journal:

Journal of Materials Science

Year:

2012

Language:

english

File:

PDF, 398 KB

english, 2012

17

Critical assessment of classical potentials for MgSiO3 perovskite with application to thermal conductivity calculations

Chen (陈莹), Ying, Chernatynskiy, Aleksandr, Brown, Daniel, Schelling, Patrick K., Artacho, Emilio, Phillpot, Simon R.

Journal:

Physics of the Earth and Planetary Interiors

Year:

2012

Language:

english

File:

PDF, 986 KB

english, 2012

18

by Neutron Scattering and Theory

Pang, Judy W. L., Buyers, William J. L., Chernatynskiy, Aleksandr, Lumsden, Mark D., Larson, Bennett C., Phillpot, Simon R.

Journal:

Physical Review Letters

Year:

2013

Language:

english

File:

PDF, 384 KB

english, 2013

19

Evaluation of computational techniques for solving the Boltzmann transport equation for lattice thermal conductivity calculations

Chernatynskiy, Aleksandr, Phillpot, Simon R.

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 399 KB

english, 2010

20

Uncertainty Quantification in Multiscale Simulation of Materials: A Prospective

Chernatynskiy, Aleksandr, Phillpot, Simon R., LeSar, Richard

Journal:

Annual Review of Materials Research

Year:

2013

Language:

english

File:

PDF, 973 KB

english, 2013

21

Atomistic structure of (Ba,Sr)TiO3: Comparing molecular-dynamics simulations with structural measurements

Noordhoek, M. J., Krayzman, V., Chernatynskiy, A., Phillpot, S. R., Levin, I.

Journal:

Applied Physics Letters

Year:

2013

Language:

english

File:

PDF, 1.27 MB

english, 2013

22

Thermal Conductivity in Nanocrystalline Ceria Thin Films

Khafizov, Marat, Park, In-Wook, Chernatynskiy, Aleksandr, He, Lingfeng, Lin, Jianliang, Moore, John J., Swank, David, Lillo, Thomas, Phillpot, Simon R., El-Azab, Anter, Hurley, David H., Clarke, D.

Journal:

Journal of the American Ceramic Society

Year:

2014

Language:

english

File:

PDF, 746 KB

english, 2014

23

Stability and charge transfer levels of extrinsic defects in

Xu, Haixuan, Chernatynskiy, Aleksandr, Lee, Donghwa, Sinnott, Susan B., Gopalan, Venkatraman, Dierolf, Volkmar, Phillpot, Simon R.

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 441 KB

english, 2010

24

Phonon-mediated thermal transport: Confronting theory and microscopic simulation with experiment

Chernatynskiy, Aleksandr, Phillpot, Simon R.

Journal:

Current Opinion in Solid State & Materials Science

Year:

2013

Language:

english

File:

PDF, 1.01 MB

english, 2013

25

Phonon density of states and anharmonicity of

Pang, Judy W. L., Chernatynskiy, Aleksandr, Larson, Bennett C., Buyers, William J. L., Abernathy, Douglas L., McClellan, Kenneth J., Phillpot, Simon R.

Journal:

Physical Review B

Year:

2014

Language:

english

File:

PDF, 530 KB

english, 2014

26

Phonon thermal transport through tilt grain boundaries in strontium titanate

Zheng, Zexi, Chen, Xiang, Deng, Bowen, Chernatynskiy, Aleksandr, Yang, Shengfeng, Xiong, Liming, Chen, Youping

Journal:

Journal of Applied Physics

Year:

2014

Language:

english

File:

PDF, 2.55 MB

english, 2014

27

Anisotropy in oxidation of zirconium surfaces from density functional theory calculations

Chiang, Tsu-Wu, Chernatynskiy, Aleksandr, Noordhoek, Mark J., Sinnott, Susan B., Phillpot, Simon R.

Journal:

Computational Materials Science

Year:

2015

Language:

english

File:

PDF, 1015 KB

english, 2015

28

Crossover in thermal transport properties of natural, perovskite-structured superlattices

Chernatynskiy, Aleksandr, Grimes, Robin W., Zurbuchen, Mark A., Clarke, David R., Phillpot, Simon R.

Journal:

Applied Physics Letters

Year:

2009

Language:

english

File:

PDF, 1000 KB

english, 2009

29

Charge optimized many-body potential for aluminum

Choudhary, Kamal, Liang, Tao, Chernatynskiy, Aleksandr, Lu, Zizhe, Goyal, Anuj, Phillpot, Simon R, Sinnott, Susan B

Journal:

Journal of Physics Condensed Matter

Year:

2015

Language:

english

File:

PDF, 2.80 MB

english, 2015

30

An ab initio investigation of the effect of alloying elements on the elastic properties and magnetic behavior of Ni3Al

Kumar, Aakash, Chernatynskiy, Aleksandr, Hong, Minki, Phillpot, Simon R., Sinnott, Susan B.

Journal:

Computational Materials Science

Year:

2015

Language:

english

File:

PDF, 1.39 MB

english, 2015

31

A coherent phonon pulse model for transient phonon thermal transport

Chen, Xiang, Chernatynskiy, Aleksandr, Xiong, Liming, Chen, Youping

Journal:

Computer Physics Communications

Year:

2015

Language:

english

File:

PDF, 558 KB

english, 2015

32

Phonon Transport Simulator (PhonTS)

Chernatynskiy, Aleksandr, Phillpot, Simon R.

Journal:

Computer Physics Communications

Year:

2015

Language:

english

File:

PDF, 766 KB

english, 2015

33

Charge optimized many-body (COMB) potential for Al 2 O 3 materials, interfaces, and nanostructures

Choudhary, Kamal, Liang, Tao, Chernatynskiy, Aleksandr, Phillpot, Simon R, Sinnott, Susan B

Journal:

Journal of Physics Condensed Matter

Year:

2015

Language:

english

File:

PDF, 1.66 MB

english, 2015

34

Charge optimized many-body (COMB) potential for dynamical simulation of Ni–Al phases

Kumar, Aakash, Chernatynskiy, Aleksandr, Liang, Tao, Choudhary, Kamal, Noordhoek, Mark J, Cheng, Yu-Ting, Phillpot, Simon R, Sinnott, Susan B

Journal:

Journal of Physics Condensed Matter

Year:

2015

Language:

english

File:

PDF, 1.48 MB

english, 2015

35

Thermal conductivity of argon at high pressure from first principles calculations

Chernatynskiy, Aleksandr, Phillpot, Simon R.

Journal:

Journal of Applied Physics

Year:

2013

Language:

english

File:

PDF, 2.60 MB

english, 2013

36

Nanoindentation of gold and gold alloys by molecular dynamics simulation

Li (李扬中), Yangzhong, Goyal, Anuj, Chernatynskiy, Aleksandr, Jayashankar, Jay. S., Kautzky, Michael C., Sinnott, Susan B., Phillpot, Simon R.

Journal:

Materials Science and Engineering: A

Year:

2016

Language:

english

File:

PDF, 3.51 MB

english, 2016

37

Dynamical properties of AlN nanostructures and heterogeneous interfaces predicted using COMB potentials

Choudhary, Kamal, Liang, Tao, Mathew, Kiran, Revard, Benjamin, Chernatynskiy, Aleksandr, Phillpot, Simon R., Hennig, Richard G., Sinnott, Susan B.

Journal:

Computational Materials Science

Year:

2016

Language:

english

File:

PDF, 2.49 MB

english, 2016

38

Development of a multiscale thermal conductivity model for fission gas in UO2

Tonks, Michael R., Liu, Xiang-Yang, Andersson, David, Perez, Danielle, Chernatynskiy, Aleksandr, Pastore, Giovanni, Stanek, Christopher R., Williamson, Richard

Journal:

Journal of Nuclear Materials

Year:

2016

Language:

english

File:

PDF, 845 KB

english, 2016

39

Potential Optimization Software for Materials (POSMat)

Martinez, Jackelyn A., Chernatynskiy, Aleksandr, Yilmaz, Dundar E., Liang, Tao, Sinnott, Susan B., Phillpot, Simon R.

Journal:

Computer Physics Communications

Year:

2016

Language:

english

File:

PDF, 1.35 MB

english, 2016

40

Lattice Expansion by Intrinsic Defects in Uranium by Molecular Dynamics Simulation

Li, Yangzhong, Chernatynskiy, Aleksandr, Kennedy, J. Rory, Sinnott, Susan B., Phillpot, Simon R.

Journal:

Journal of Nuclear Materials

Year:

2016

Language:

english

File:

PDF, 972 KB

english, 2016

41

Thin Films: Combined Experimental and Computational Methods Reveal the Evolution of Buried Interfaces during Synthesis of Ferroelectric Thin Films (Adv. Mater. Interfaces 10/2015)

Jones, Jacob L., LeBeau, James M., Nikkel, Jason, Oni, Adedapo A., Dycus, J. Houston, Cozzan, Clayton, Lin, Fang-Yin, Chernatynskiy, Aleksandr, Nino, Juan C., Sinnott, Susan B., Mhin, Sungwook, Brenne

Journal:

Advanced Materials Interfaces

Year:

2015

File:

PDF, 1.26 MB

2015

42

Diffusion Across M/Pb(Zr,Ti)O 3 Interfaces (M=Pt 3 Pb or Pt) Under Different System Conditions

Lin, Fang-Yin, Chernatynskiy, Aleksandr, Nikkel, Jason, Bulanadi, Ralph, Jones, Jacob L., Nino, Juan C., Sinnott, Susan B., Damjanovic, D.

Journal:

Journal of the American Ceramic Society

Year:

2016

Language:

english

File:

PDF, 692 KB

english, 2016

43

Elastic and thermal properties of hexagonal perovskites

Chernatynskiy, A., Auguste, A., Steele, B., Phillpot, J.E., Grimes, R.W., Phillpot, S.R.

Journal:

Computational Materials Science

Year:

2016

Language:

english

File:

PDF, 1.07 MB

english, 2016

44

Corrigendum: Charge optimized many-body (COMB) potential for dynamical simulation of Ni–Al phases (2015 J. Phys: Condens. Matter 27 336302)

Kumar, Aakash, Chernatynskiy, Aleksandr, Liang, Tao, Choudhary, Kamal, Noordhoek, Mark J, Cheng, Yu-Ting, Phillpot, Simon R, Sinnott, Susan B

Journal:

Journal of Physics Condensed Matter

Year:

2015

Language:

english

File:

PDF, 230 KB

english, 2015

45

First-principles investigation of ferroelectricity in LaBGeO 5

Demaske, B J, Chernatynskiy, A, Phillpot, S R

Journal:

Journal of Physics Condensed Matter

Year:

2016

Language:

english

File:

PDF, 1.92 MB

english, 2016

46

Spin-exchange interaction between transition metals and metalloids in soft-ferromagnetic metallic glasses

Das, Santanu, Choudhary, Kamal, Chernatynskiy, Aleksandr, Choi Yim, Haein, Bandyopadhyay, Asis K, Mukherjee, Sundeep

Journal:

Journal of Physics Condensed Matter

Year:

2016

Language:

english

File:

PDF, 2.85 MB

english, 2016

47

Combined Experimental and Computational Methods Reveal the Evolution of Buried Interfaces during Synthesis of Ferroelectric Thin Films

Jones, Jacob L., LeBeau, James M., Nikkel, Jason, Oni, Adedapo A., Dycus, J. Houston, Cozzan, Clayton, Lin, Fang-Yin, Chernatynskiy, Aleksandr, Nino, Juan C., Sinnott, Susan B., Mhin, Sungwook, Brenne

Journal:

Advanced Materials Interfaces

Year:

2015

Language:

english

File:

PDF, 2.29 MB

english, 2015

48

Thermal transport at (001) twist grain boundaries in UO2

Deng, B., Chernatynskiy, A., Sinnott, S.B., Phillpot, S.R.

Journal:

Journal of Nuclear Materials

Year:

2016

Language:

english

File:

PDF, 2.39 MB

english, 2016

49

from first-principles calculations

Chernatynskiy, Aleksandr, Phillpot, Simon R.

Journal:

Physical Review B

Year:

2015

Language:

english

File:

PDF, 1024 KB

english, 2015

50

Phase equilibria in the U-Si system from first-principles calculations

Noordhoek, Mark J., Besmann, Theodore M., Andersson, David, Middleburgh, Simon C., Chernatynskiy, Aleksandr

Journal:

Journal of Nuclear Materials

Year:

2016

Language:

english

File:

PDF, 2.03 MB

english, 2016