Publications

Updated on 08/07/2019, the most up-to-date list might be found on my Google Scholar profile.

Accepted and Submitted Journal Articles

60. “Effect of grain boundary angle on the thermal conductivity of nanostructured bicrystal ZnO based on the molecular dynamics simulation method”, Y. Liu, Y. Bian, A. Chernatynskiy, and Z. Han, submitted to Int. J. Heat Mass Transfer.

59. "The influence of alloying on the stacking fault energy of gold from density functional theory calculations", A. Goyal, Y. Li, A. Chernatynskiy, J. S Jayashankar, M. C. Kautzky, S.B. Sinnott, S. R Phillpot, Submitted to Comp. Mater. Sci.

58. “The conundrum of relaxation volumes in first-principles calculations of charge defects”, A. Goyal, K. Mathew, R. G. Hennig, A. Chernatynskiy, C. R. Stank, S. T. Murphy, D. A. Andersson, S. R. Phillpot, B. P. Uberuaga, Submitted to PRB.

Published Journal Articles

57. “Impact of anharmonicity on the vibrational entropy and specific heat of UO₂”, M.S. Bryan, J.W.L. Pang, B.C. Larson, A. Chernatynskiy, D.L. Abernathy, K. Gofryk, and M.E. Manley, Phys. Rev. Materials 3, 065405 (2019). doi:10.1103/PhysRevMaterials.3.065405

56. “Energetics and kinetics of metal impurities in the low-temperature ordered phase of V₂C from first-principles calculations”, B.J. Demaske, A. Chernatynskiy and S.R. Phillpot, J. Nucl. Mat. 513, 185 (2019). doi: 10.1016/j.jnucmat.2018.11.007

55. “First-principles investigation of intrinsic defects and self-diffusion in ordered phases of V₂C”, B.J. Demaske, A. Chernatynskiy, S.R. Phillpot , J. Phys.: Cond. Matter 29, 245403 (2017). doi:10.1088/1361-648X/aa7031

54. “Nanoindentation of ZrO₂ and ZrO₂/Zr Systems by Molecular Dynamics Simulation”, Z. Lu, A. Chernatynskiy, M. Noordhoek, S.B. Sinnott, and S.R. Phillpot, JNM 486, 250 (2017). doi:10.1016/j.jnucmat.2017.01.022

53. “Seeing the invisible plasma with transient phonons in cuprous oxide”, L. Frazer, R. D. Schaller, K. B. Chang, A. Chernatynskiy, K. R. Poeppelmeier, Phys. Chem. Chem. Phys. 19, 1151 (2017). doi: 10.1039/C6CP06532E

52. “Spin-exchange interaction between transition metals and metalloids in soft-ferromagnetic metallic glasses”, S. Das, K. Choudhary, A. Chernatynskiy, H.C. Yim, A.K. Bandyopadhyay, and S. Mukherjee, J. Phys.: Cond. Matter., 28, 216003 (2016). doi:10.1088/0953-8984/28/21/216003

51. “Role of composition and structure on the properties of metal/multifunctional ceramic interfaces”, F.-Y. Lin, A. Chernatynskiy, J. C. Nino, J. L. Jones, R. Hennig, S. B. Sinnott, J. Appl. Phys., 120, 045310 (2016). doi:10.1063/1.4959074

50. “Thermal transport at (001) twist grain boundaries in UO₂”, B. Deng, A. Chernatynskiy, S.B. Sinnott, and S.R. Phillpot, J. Nucl. Mater., 479, 167 (2016) doi: 10.1016/j.jnucmat.2016.06.054

49. “Phase equilibria in the U-Si system from first-principles calculations”, M. Noordhoek, T.M. Besmann, D.Andersson, S.C. Middleburgh, and A. Chernatynskiy, J. Nucl. Mater., 479, 216 (2016). doi:10.1016/j.jnucmat.2016.07.006

48. “Elastic and thermal properties of hexagonal perovskites”, A. Chernatynskiy, A. Auguste, B. Steele, J.E. Phillpot, R.W. Grimes, and S. R. Phillpot, Comp. Mater. Sci., 122, 139 (2016). doi:10.1016/j.commatsci.2016.05.015

47. “Lattice expansion by intrinsic defects in uranium by molecular dynamics simulation”, T.-Y. Li, A. Chernatynskiy, J.R. Kennedy, S. B. Sinnott and S. R. Phillpot, J. Nucl. Mater., 475, 6 (2016). doi:10.1016/j.jnucmat.2016.03.018

46. “Systematic Investigation of the Misorientation- and Temperature-Dependent Kapitza Resistance in CeO₂”, A. Chernatynskiy, X.-M. Bai, J. Gan, Int. J. Heat Mass Transfer 99, 461 (2016). doi: 10.1016/j.ijheatmasstransfer.2016.03.105

45. “Potential Optimization Software for Materials (POSMat)”, J.A. Martinez, A. Chernatynskiy, D.E. Yilmaz, T. Liang, S.B. Sinnott, S.R. Phillpot, Comp. Phys. Comm., 203, 201 (2016). doi:10.1016/j.cpc.2016.01.015

44. “Dynamical properties of AlN nanostructures and heterogeneous interfaces predicted using COMB potentials”, K. Choudhary, T. Liang, K. Mathew, B. Revard, A. Chernatynskiy, S.R. Phillpot, R.G. Hennig, S.B. Sinnott, Comp. Mater. Sci., 113, 80 (2016). doi: 10.1016/j.commatsci.2015.11.025.

43. “Development of a multiscale thermal conductivity model for fission gas in UO₂”, M.R. Tonks, X.Y. Liu, D. Andersson, D. Perez, A. Chernatynskiy, G. Pastore, C.R. Stanek, R. Williamson, J. Nucl. Mater., 469, 89 (2016). doi:10.1016/j.jnucmat.2015.11.042.

42. “First-principles investigation of ferroelectricity in LaBGeO₅”, B.J. Demaske, A. Chernatynskiy, and S. R. Phillpot, J. Phys.: Cond. Mater., 28, 165901 (2016). doi: 10.1088/0953-8984/28/16/165901.

41. “Nanoindentation of Gold and Gold Alloys by Molecular Dynamics Simulation”, Y. Li, A. Goyal, A. Chernatynskiy, J. S. Jayashankar, M. C. Kautzky, S. B. Sinnott, and S. R. Phillpot, Mater. Sci. Eng.: A, 651, 346 (2016). doi:10.1016/j.msea.2015.10.081.

40. “Diffusion Across M/Pb(Zr,Ti)O₃ Interfaces (M=Pt₃Pb or Pt) as a Function of Pb Chemical Potential”, F.-Y. Lin, A. Chernatynskiy, J. Nikkel, R. Bulanadi, J. L. Jones, J. C. Nino, S. B. Sinnott, J. Am. Cer. Soc., 99, 356 (2016). doi:10.1111/jace.13966.

39. “Nanoindentation of of Zr by Molecular Dynamics Simulation”, Z. Lu, A. Chernatynskiy, J. M. J. Noordhoek, S. B. Sinnott, and S. R. Phillpot, J. Nucl. Mater., 467, 742 (2015), doi:10.1016/j.jnucmat.2015.10.042.

38. "Computational Discovery of Lanthanide Doped and Co-doped Y₃Al₅O₁₂ for Optoelectronic Applications", K. Choudhary, A. Chernatynskiy, K. Mathew, E. W. Bucholz , S. R. Phillpot, S. B. Sinnott, R. G. Hennig, Appl. Phys. Lett., 107, 112109 (2015), doi:10.1063/1.4929434.

37. “A coherent phonon pulse model for transient phonon thermal transport”, X. Chen, A. Chernatynskiy, L. Xiong, Y. Chen, Comp. Phys. Comm., 195, 116 (2015). doi:10.1016/j.cpc.2015.05.008.

36. “Charge optimized many-body (COMB) potential for dynamical simulation of Ni–Al phases”, A. Kumar, A. Chernatynskiy, T. Liang, K. Choudhary, M.J. Noordhoek, Y.-T. Cheng, S.R. Phillpot and S.B. Sinnott, J. Phys.: Cond. Matter. 27, 336302 (2015), doi:10.1088/0953-8984/27/33/336302.

35. "Combined Experimental and Computational Methods Reveal the Evolution of Buried Interfaces during Synthesis of Ferroelectric Thin Films”, J. L. Jones, J. M. LeBeau, J. Nikkel, A. A. Oni, J. H. Dycus, C. Cozzan, F.-Y. Lin, A. Chernatynskiy, J. C. Nino, S. B. Sinnott, S. Mhin, G. L. Brennecka, and J. Ihlefeld, Adv. Mater. Interfaces. 2, 1500181 (2015), doi: 10.1002/admi.201500181. (Featured on the front cover of the Volume)

34. “Anharmonic properties in Mg₂X (X=C, Si, Ge, Sn, Pb) from first-principles calculations”, A. Chernatynskiy and S. R. Phillpot, Phys. Rev. B 92, 064303 (2015), doi:10.1103/PhysRevB.92.064303.

33. “Charge Optimized Many-Body (COMB) Potential for Al₂O₃ Materials, Interfaces, and Nanostructures", K. Choudhary, T. Liang, A.Chernatynskiy, S. R. Phillpot and S. Sinnott, J. Phys.: Cond. Matter. 27, 305004 (2015), doi:10.1088/0953-8984/27/30/305004.

32. “Phonon transport simulator (PhonTS)”, A. Chernatynskiy and S. R. Phillpot, Comp. Phys. Comm., 192, 196 (2015), doi:10.1016/j.cpc.2015.01.008.

31. “Deformation Processes in Nanocrystalline Zr by Molecular Dynamics Simulations” Z. Lu, M. J. Noordhoek, A. Chernatynskiy, S.B. Sinnott and S.R. Phillpot, J. Nucl. Mater., 462, 147 (2015), doi:10.1016/j.jnucmat.2015.03.048.

30. “An ab initio investigation of the effect of alloying elements on the elastic properties and magnetic behavior of Ni₃Al” A. Kumar, A. Chernatynskiy, M. Hong, S.R. Phillpot and S.B. Sinnott, Comp. Mater. Sci. 101, 39 (2015), doi:10.1016/j.commatsci.2015.01.007.

29. “Charge Optimized Many-Body Potential for Aluminum" K. Choudhary, T. Liang, A. Chernatynskiy, Z. Lu, A. Goyal, S.R. Phillpot and S.B. Sinnott, J. Phys.: Condens. Matter. 27, 015003 (2015), doi:10.1088/0953-8984/27/1/015003.

28. “Anisotropy in Oxidation of Zirconium Surfaces from Density Functional Theory Calculations”, T.-W. Chiang, A. Chernatynskiy, M. J. Noordhoek, S. B. Sinnott and S. R. Phillpot, Comput. Mater. Sci. 98, 112 (2015), doi:10.1016/j.commatsci.2014.10.052.

27. “Effect of Pores and He Bubbles on the Thermal Transport Properties of UO₂ by Molecular Dynamics Simulation”, C.-W. Lee, A. Chernatynskiy, P. Shukla, R. E. Stoller, S. B. Sinnott and S. R. Phillpot, J. Nucl. Mater. 456, 253 (2015) doi:10.1016/j.jnucmat.2014.09.052.

26. “A molecular dynamics study of tilt grain boundary resistance to slip and heat transfer in nanocrystalline silicon”, X. Chen, L. Xiong, A. Chernatynskiy and Y. Chen, J. Appl. Phys. 116, 244309 (2014) doi:10.1063/1.4905248.

25. “Phonon thermal transport through tilt grain boundaries in strontium titanate” Z. Zheng, X. Chen, B. Deng, A. Chernatynskiy, S. Yang, L. Xiong and Y. Chen, J. Appl. Phys. 116, 073706 (2014) doi:10.1063/1.4893648.

24. “Phonon Density of States and Anharmonicity of UO₂”, J.W.L. Pang, A. Chernatynskiy, B. C. Larson, W.J.L. Buyers, D.L. Abernathy, K.J. McClellan, S.R. Phillpot, Phys. Rev. B 89, 115132 (2014) doi:10.1103/PhysRevB.89.115132.

23. “Kapitza resistance of Si/SiO₂ interface”, B. Deng, A. Chernatynskiy, M. Khafizov, D. Hurley and S. R. Phillpot, J. Appl. Phys. 115, 084910 (2014) doi:10.1063/1.4867047.

22. “Interaction between Voids and Grain Boundaries in UO₂ by Molecular-Dynamics Simulation”, T.-W. Chiang, A. Chernatynskiy, B. Deng, S. B. Sinnott and S. R. Phillpot, J. Nucl. Mater., 448, 53 (2014) doi:10.1016/j.jnucmat.2014.01.027.

21. “Thermal Conductivity in Nanocrystalline Ceria Thin Films” M. Khafizov, I.-W. Park, A. Chernatynskiy, L. He, J. Lin, J.J. Moore, D. Swank, T. Lillo, S.R. Phillpot, A. El-Azab, D.H. Hurley, J. Am. Ceram. Soc. 97, 562 (2014), doi: 10.1111/jace.12673.

20. “Thermal conductivity of argon at high pressure from first principles calculations” A. Chernatynskiy and S.R. Phillpot, J. App. Phys., 114, 064902 (2013), doi:10.1063/1.4817901.

19. “Uncertainty Quantification in Multiscale Simulation of Materials: A Prospective”, A. Chernatynskiy, S. R. Phillpot and R. A. LeSar, Ann. Rev. Mater. Res., 43, 157 (2013), doi:10.1146/annurev-matsci-071312-121708.

18. “Phonon Lifetime Limited Thermal Conductivity of UO₂ by Neutron Scattering and Theory” J. W.L. Pang, W. J.L. Buyers, A. Chernatynskiy, M. D. Lumsden, B. C. Larson and Simon R. Phillpot, Phys. Rev. Lett., 110, 157401 (2013), doi:10.1103/PhysRevLett.110.157401.

17. “Phonon-mediated Thermal Transport: Confronting Theory and Microscopic Simulation with Experiment” A. Chernatynskiy and S. R. Phillpot, Curr. Opin. Solid State Mater. Sci, 17, 1 (2013), doi:10.1016/j.cossms.2012.11.001.

16. “Atomistic structure of (Ba,Sr)TiO₃: Comparing molecular-dynamics simulations with structural measurements” M. J. Noordhoek, V. Krayzman, A. Chernatynskiy, S. R. Phillpot, and I. Levin, Appl. Phys. Lett., 103, 022909 (2013), doi:10.1063/1.4813273.

15. “Segregation of Ru to edge dislocations in UO₂” A. Goyal, T. Rudzik, B. Deng, M. Hong, A. Chernatynskiy, S. B. Sinnott and S. R. Phillpot, J. Nucl. Mater., 441, 96 (2013), doi:10.1016/j.jnucmat.2013.05.031.

14. “Effects of Edge Dislocations on the Thermal Conductivity of UO₂” B. Deng, A. Chernatynskiy, P. Shukla, S. Sinnott and S. R. Phillpot, J. Nucl. Mater., 434, 203 (2013), doi:10.1016/j.jnucmat.2012.11.043.

13. “Critical Assessment of Classical Potentials for MgSiO₃ Perovskite with Application to Thermal Conductivity Calculations” Y. Chen, A. Chernatynskiy, P.K. Shelling, E. Artacho and S.R. Phillpot, Phys. Earth Planet. Inter., 210, 75 (2012), doi:10.1016/j.pepi.2012.08.002.

12. “Low Thermal Conductivity Oxides” W. Pan, S. R. Phillpot, C. Wan, A. Chernatynskiy and Z. Qu, MRS Bull., 37, 917 (2012), doi:10.1557/mrs.2012.234.

11. “Critical assessment of UO₂ classical potentials for thermal conductivity calculations” A. Chernatynskiy, C. Flint, S. Sinnott and S. R. Phillpot, J. Mater. Sci., 47, 7693 (2012), doi:10.1007/s10853-011-6230-0.

10. “Relativistic Tight-binding model: Application to Pt Surfaces” A. Tchernatinsky and J. W. Halley, Phys. Rev. B, 83, 205431 (2011), doi:10.1103/PhysRevB.83.205431.

9. “Lattice Thermal Conductivity in Ionic Solids: Effects of Long Range Interactions” A. Chernatynskiy, J. Turney, A. McGaughey, C.H. Amon and S.R. Phillpot. J. Am. Ceram. Soc., 94, 3523 (2011), doi: 10.1111/j.1551-2916.2011.04743.x.

8. “Thermal Conductivity of UO2 Fuel: Predicting Fuel Performance from Simulation” S. R. Phillpot, A. El-Azab, A. Chernatynskiyand J. S. Tulenko, JOM, 63, 73-79 (2011), doi:10.1007/s11837-011-0143-x.

7. “Effect of Inversion on Thermoelastic and Thermal-Transport Properties of MgAl₂O₄ and Related Spinels by Molecular-Dynamics Simulation” P. Shukla, A. Chernatynskiy, J. C. Nino, S. B. Sinnott and S. R. Phillpot, J. Mater. Sci. 46, 55 (2011), doi:10.1007/s10853-010-4795-7.

6. “Evaluation of Computational Techniques for Solving the Boltzmann Transport Equation for Lattice Thermal Conductivity Calculations” A. Chernatynskiy and S.R. Phillpot, Phys. Rev. B, 82 134301 (2010), doi:10.1103/PhysRevB.82.134301.

5. “Stability and Charge Transfer Levels of Extrinsic Defects in LiNbO₃”, H. Xu, A. Chernatynskiy, D. Lee, S. B. Sinnott, V. Gopalan, V. Dierolf, and S. R. Phillpot, Phys. Rev. B 82, 184109 (2010), doi:10.1103/PhysRevB.82.184109.

4. “Cross-over in Thermal Transport Properties of Natural, Perovskite-structured Superlattices”, A. Chernatynskiy, R. W. Grimes, M. A. Zurbuchen, D. R. Clarke, and S. R. Phillpot, Appl. Phys. Lett. 95 161906 (2009), doi:10.1063/1.3253421.

3. “Anisotropic Thermal Properties in Orthorhombic Perovskite”, B. Steele, A. D. Burns, A. Chernatynskiy, R. W. Grimes, and S. R. Phillpot, J. Mater. Sci., 45, 168-176 (2010), doi:10.1007/s10853-009-3912-y.

2. “Adsorption of Oxygen Molecules on Individual Carbon Single-walled Nanotubes”, A. Tchernatinsky, B. Nagabhirava, S.Desai, G. Sumanasecera, B. Alphenaar, C.S. Jayanthi, and S.Y. Wu,J. Appl. Phys. 99, 034306 (2006), doi:10.1063/1.2163008.

1. “Spin System Radiofrequency Superradiation: a Phenomenological Study and comparison with Nimeric Simulation”, C. L. Davis, V.K. Henner, A. V. Tchernatinsky, and I.V. Kaganov, Phys. Rev. B, 72, 054406 (2005), doi:10.1103/PhysRevB.72.054406.

Book Chapters and Reports

2. “Thermal Transport in Nanostructured Materials” A. Chernatynskiy, D. R. Clarke and S. R. Phillpot, book chapter in “Handbook of Nanoscience, Engineering and Technology”, 3^rd Edition, CRC Press (2012).

1. “Simulation of the Thermal Transport Properties of UO₂: Recent Progress and Current Challenges” A. Chernatynskiy, A. El-Azab, J. Tulenko, S.R. Phillpot, to appear in “IAEA Review Report on Nuclear Fuels”, 2014.