Book Chapters

* Denotes invited submission

  1. * Spearot, D.E., Dingreville, R., O'Brien, C.J. (2018) Atomistic simulation techniques to model hydrogen segregation and hydrogen embrittlement in metallic materials, in: Handbook of Mechanics of Materials, Edited by Hsueh, C.-H., Chen, C.-S., Schmauder, S. and Chen, W., Springer, Singapore.

  2. * Tschopp, M.A., Spearot, D.E., McDowell, D.L. (2008) Influence of grain boundary structure on dislocation nucleation in FCC metals, in: Dislocations in Solids, Volume 14: A tribute to F.R.N. Nabarro, Elsevier, Chapter 82, 46-136.

Journal Publications

* Denotes invited submission

  1. Fernandez, M., Dingreville, R., Spearot, D.E. (2022) A Statistical Perspective on Embrittling Potency for Intergranular Fracture, Physical Review Materials, accepted.

  2. Bamney, D., Reyes, R., Capolungo, L., Spearot, D.E. (2022) Disclination-dislocation based model for grain boundary stress field evolution due to slip transmission history and influence on subsequent dislocation transmission, Journal of the Mechanical and Physics of Solids, 165, 104920.

  3. Wen, P., Tonks, M., Phillpot, S.R., Spearot, D.E. (2022) The effect of stress on the migration of He gas bubbles under a thermal gradient in Fe by phase-field modeling, Computational Materials Science, 209, 111392.

  4. Tallman, A., Pokharel, R., Bamney, D., Spearot, D.E., Clausen, B., Lebensohn, R.A., Brown, D., Capolungo., L. (2022) Data-driven analysis of neutron diffraction line profiles: Application to plastically deformed Ta, Scientific Reports, 12, 5682.

  5. * Wen, P., Tao, G., Spearot, D.E., Phillpot, S.R. (2022) Molecular dynamics simulation of the shock response of materials: A tutorial, Journal of Applied Physics, 131, 051101.

  6. Shen, Y., Spearot, D.E. (2021) Mobility of dislocations in FeNiCrCoCu high entropy alloys, Modeling and Simulation in Materials Science and Engineering, 29, 085017.

  7. Upadhyay, K., Subhash, G., Spearot, D.E. (2021) Validated tensile characterization of the strain rate dependence in soft materials, International Journal of Impact Engineering, 156, 103949.

  8. Wen, P., Demaske, B., Phillpot, S.R., Spearot, D.E., Tao, G. (2021) Effect of the initial temperature on the shock response of Cu50Zr50 bulk metallic glass by molecular dynamics simulation, Journal of Applied Physics, 29, 165103.

  9. Bamney, D., Capolungo, L., Spearot, D.E. (2021) Role of equilibrium and non-equilibrium grain boundary stress fields on dislocation transmission, Journal of Materials Research, 36, 2687-2704.

  10. Luo, K., Subhash, G., Spearot, D.E. (2021) On shockwave propagation and attenuation in poly(ethylene glycol) diacrylate hydrogels, Journal of the Mechanical Behavior of Biomedical Materials, 118, 104423.

  11. Aksoy, D., Dingreville, R., Spearot, D.E. (2021) Spectrum of embrittling potencies and relation to properties of symmetric-tilt grain boundaries, Acta Materialia, 205, 116527.

  12. Santhapuram, R.R., Spearot, D.E., Nair, A.K. (2020) Role of grain boundaries and substrate in plastic deformation of core-shell nanostructures, Journal of Materials Science, 55, 16990–16999.

  13. Foley, D.L., Huang, S.-H., Anber, E., Shannahan, L., Shen, Y., Lang, A.C., Barr, C.M., Spearot, D.E., Lamberson, L.E., Taheri, M.L. (2020) Simultaneous twinning and microband formation under dynamic compression in a high entropy alloy with a complex energetic landscape, Acta Materialia, 200, 1-11.

  14. Upadhyay, K., Subhash, G., Spearot, D.E. (2020) Hyperelastic constitutive modeling of hydrogels based on primary deformation modes and validation under 3D stress states, International Journal of Engineering Science, 154, 103314.

  15. Luo, K., Wangari, C., Subhash, G., Spearot, D.E. (2020) Effect of loop defects on the high strain rate behavior of PEGDA hydrogels: A molecular dynamics study, The Journal of Physical Chemistry B, 124, 2029-2039.

  16. Witbeck, B., Spearot, D.E. (2020) Role of grain boundary structure on diffusion and dissolution during Ni/Al nanolaminate combustion, Journal of Applied Physics, 127, 125111.

  17. Pal, S., Reddy, K.V., Spearot, D.E. (2020) Zr segregation in Ni-Zr alloy: Implication on deformation mechanism during shear loading and bending creep, Journal of Materials Science, 55, 6172–6186.

  18. Spearot, D.E., Taupin, V., Dang, K.Q., Capolungo, L. (2020) Structure and kinetics three-dimensional defects on the {10-12} twin boundary in magnesium: Atomistic and phase-field simulations, Mechanics of Materials, 143, 103314.

  19. Santhapuram, R.R., Spearot, D.E., Nair, A.K. (2020) Mechanical behavior of core-shell nanostructures, Journal of Materials Science, 55, 4303-4310.

  20. Dang, K.Q., Bamney, D., Capolungo, L., Spearot, D.E. (2020) Mobility of dislocations in aluminum: Role of non-Schmid stress state, Acta Materialia, 185, 420-432.

  21. Bamney, D., Tallman, A., Capolungo, L., Spearot, D.E. (2020) Virtual diffraction analysis of dislocations and dislocation networks in discrete dislocation dynamics simulations, Computational Materials Science, 174, 109473.

  22. Upadhyay, K., Subhash, G., Spearot, D.E. (2020) Visco-hyperelastic constitutive modelling of strain rate sensitive soft materials, Journal of the Mechanics and Physics of Solids, 135, 103777.

  23. Aksoy, D., Dingreville, R., Spearot, D.E. (2019) Embedded-atom method potential parameterized for sulfur-induced embrittlement of nickel, Modeling and Simulation in Materials Science and Engineering, 27, 085016.

  24. * Spearot, D.E., Tucker, G.J., Gupta, A.,P Thompson, G.B. (2019) Perspective: Mechanical properties of stabilized nanocrystalline FCC metals, Journal of Applied Physics, 126, 110901.

  25. Luo, K., Upadhyay, K., Subhash, G., Spearot, D.E. (2019) Transient-state rheological behavior of poly(ethylene glycol) diacrylate hydrogels at high shear strain rates, Macromolecules, 52, 5860-5871.

  26. Upadhyay, K., Bhattacharyya, A., Subhash, G., Spearot, D.E. (2019) Quasi-static and high strain rate simple shear characterization of soft polymers, Experimental Mechanics, 59, 733-747.

  27. * Witbeck, B. and Spearot, D.E. (2019) Grain size effects on Ni/Al nanolaminate combustion, Journal of Materials Research, 34, 2229-2238.

  28. Kacher, J., Pierron, O., Zhu, T., Spearot, D.E. (2019) Integrating in situ TEM experiments and atomistic simulations for defect mechanics, Current Opinions in Solid State & Materials Science, 123, 117-128.

  29. Wen, P., Demaske, B., Phillpot, S.R., Spearot, D.E., Tao, G., Yuan, S. (2019) Void collapse and subsequent spallation in Cu50Zr50 metallic glass under shock loading by molecular dynamics simulations, Journal of Applied Physics, 125, 215903.

  30. Spearot, D.E., Capolungo, L., Tome, C.N. (2019) Shear driven motion of Mg {10-12} twin boundaries via disconnection terrace nucleation, growth and coalescence, Physical Review Materials, 3, 053606.

  31. Elapolu, M., Tabarraei, A., Wang, X., Spearot, D.E. (2019) Fracture mechanics of multi-layer molybdenum disulfide, Engineering Fracture Mechanics, 212, 1-12.

  32. Dang, K.Q., Bamney, D., Bootsita, K., Capolungo, L., Spearot, D.E. (2019) Mobility of dislocations in aluminum: Faceting and asymmetry during nanoscale dislocation shear loop expansion, Acta Materialia, 168, 426-435.

  33. Upadhyay, K., Subhash, G., Spearot, D.E. (2019) Thermodynamics-based stability criteria for constitutive equations of isotropic hyperelastic solids, Journal of the Mechanics and Physics of Solids, 124, 115-142.

  34. Luo, K., Yudewitz, Y., Subhash, G., Spearot, D.E. (2019) Effect of water concentration on the shock response of polyethylene glycol diacrylate (PEGDA) hydrogels: A molecular dynamics study, Journal of the Mechanical Behavior of Biomedical Materials, 90, 30-39.

  35. Herron, A.D., Coleman, S.P., Dang, K.Q., Spearot, D.E., Homer, E.R. (2018) Simulation of kinematic Kikuchi diffraction patterns from atomistic structures, MethodsX, 5, 1187-1203.

  36. Witbeck, B., Sink, J., Spearot, D.E. (2018) Influence of vacancy defect concentration on the combustion of reactive Ni/Al nanolaminates, Journal of Applied Physics, 124, 045105.

  37. Dang, K.Q., Spearot, D.E. (2018) Pressure dependence of the Peierls stress in aluminum, JOM, 70, 1094-1099.

  38. Demaske, B., Wen, P., Phillpot, S.R., Spearot, D.E. (2018) Atomic-level deformation of CuxZr100-x metallic glasses under shock loading, Journal of Applied Physics, 123, 215101.

  39. * Wen, P., Demaske, B., Spearot, D.E., Phillpot, S.R. (2018) Shock compression of CuxZr100-x metallic glasses from molecular dynamics simulations, Journal of Materials Science, 53, 5719-5732.

  40. Stewart, J.A., Spearot, D.E. (2018) Physical vapor deposition of multiphase materials with phase nucleation via a coupled phase-field approach, Computational Materials Science, 143, 71-79.

  41. Dang, K.Q., Capolungo, L.C., Spearot, D.E. (2017) Nanoscale dislocation shear loops at static equilibrium and finite temperature, Modeling and Simulation in Materials Science and Engineering, 25, 085014.

  42. Dingreville, R., Aksoy, D., Spearot, D.E. (2017) A primer on selecting grain boundary sets for comparison of interfacial fracture properties in molecular dynamics simulations, Scientific Reports, 7, 8332.

  43. Ghorbani-Asl, M., Kretschmer, S., Spearot, D.E., Krasheninnikov, A.V. (2017) Two-dimensional MoS2 under ion irradiation: From defect production to atomic structure engineering, 2D Materials, 4, 025078.

  44. Stewart, J.A., Spearot, D.E. (2017) Phase-field simulations of microstructure evolution during physical vapor deposition of single-phase thin films, Computational Materials Science, 131, 170-177.

  45. Sichani, M.M., Spearot, D.E. (2016) A molecular dynamics study of dislocation density generation and plastic relaxation during shock of single crystal Cu, Journal of Applied Physics, 120, 045902.

  46. Stewart, J.A., Spearot, D.E. (2016) Phase-field models for simulating physical vapor deposition and grain evolution of isotropic single-phase polycrystalline thin films, Computational Materials Science, 123, 111-120.

  47. Barrows, W., Dingreville, R., Spearot, D.E. (2016) Traction-separation relationships for hydrogen induced grain boundary embrittlement in nickel via molecular dynamics simulations, Materials Science and Engineering A, 650, 354-364.

  48. * Coleman, S.P., Tschopp, M.A., Weinberger, C.R., Spearot, D.E. (2016) Bridging atomistic simulations and experiments via virtual diffraction: Understanding homophase grain boundary and heterophase interface structures, Journal of Materials Science, 51, 1251-1260.

  49. Sichani, M.M., Spearot, D.E. (2015) A molecular dynamics study of the role of grain size and orientation on compression of nanocrystalline Cu during shock, Computational Materials Science, 108, 226-232.

  50. Wang, X., Tabarraei, A., Spearot, D.E. (2015) Fracture mechanics of monolayer molybdenum disulfde, Nanotechnology, 26, 175703.

  51. Coleman, S.P., Spearot, D.E. (2015) Atomistic simulation and virtual diffraction characterization of homophase and heterophase alumina interfaces, Acta Materialia, 82, 403-413.

  52. Coleman, S.P., Spearot, D.E. (2014) Atomistic simulation and virtual diffraction characterization of stable and metastable Al2O3 surfaces, Acta Materialia, 78, 354-368.

  53. Dang, K.Q., Spearot, D.E. (2014) Effect of point and grain boundary defects on the mechanical behavior of monolayer MoS2 under tension via atomistic simulations, Journal of Applied Physics, 116, 013508.

  54. * Spearot, D.E., Sangid, M.D. (2014) Insights on slip transmission at grain boundaries from atomistic simulations, Current Opinions in Solid State and Materials Science, 18, 188–195.

  55. Ullal, V., Spearot, D.E. (2014) Molecular dynamics simulations of diffusion of O2 through polydimethylsiloxane (PDMS) and end-linked PDMS networks, Molecular Simulation, 40, 976-986.

  56. Coleman, S., Foiles, S., Spearot, D.E. (2014) The effect of synthetic driving force on the atomic mechanisms associated with grain boundary motion below the interface roughening temperature, Computational Materials Science, 86, 38-42.

  57. * Coleman, S.P., Sichani, M.M., Spearot, D.E. (2014) A computational algorithm to produce virtual x-ray and electron diffraction patterns from atomistic simulations, JOM, 66, 408-416.

  58. Dang, K.Q., Simpson, J.P, Spearot, D.E. (2014) Phase transformation in monolayer molybdenum disulphide MoS2 under tension predicted by molecular dynamics simulations, Scripta Materials, 76, 41-44.

  59. Coleman, S., Spearot, D.E., Capolungo, L. (2013) Virtual diffraction analysis of Ni [010] symmetric tilt grain boundaries, Modeling and Simulation in Materials Science and Engineering, 21, 055020.

  60. Stewart, J., Spearot, D.E., (2012) Atomistic simulations of nanoindentation on the basal plane of crystalline molybdenum disulphide (MoS2), Modeling and Simulation in Materials Science and Engineering, 21, 045003.

  61. Spearot, D.E., Sudibjo, A., Ullal, V., Huang, A. (2012) Molecular dynamics simulations of diffusion of O2 and N2 penetrants in polydimethylsiloxane-based nanocomposites, Journal of Engineering Materials and Technology, 134, 021013.

  62. Sudibjo, A., Spearot, D.E. (2011) Molecular dynamics simulations of diffusion of small atmospheric penetrates in polydimethylsiloxane, Molecular Simulation, 37, 115-122.

  63. * Rajgarhia, R.K., Spearot, D.E., Saxena, A. (2010) Behavior of dopant modified interfaces in metallic nanocrystalline materials, JOM, 62, 70-74.

  64. Rajgarhia, R.K., Saxena, A., Spearot, D.E., Hartwig, K.T., More, K.L., Kenik, E.A., Meyer, H. (2010) Microstructural stability of copper with antimony dopants at grain boundaries: Experiments and molecular dynamics simulations, Journal of Materials Science, 45, 6707–6718.

  65. Joshi, N.P., Spearot, D.E., Bhat, D. (2010) Melting of Ni and Fe nanoparticles: A molecular dynamics study with application to carbon nanotube synthesis, Journal of Nanoscience and Nanotechnology, 10, 5587-5593.

  66. Rajgarhia, R.K., Spearot, D.E., Saxena, A. (2010) Molecular dynamics simulations of dislocation activity in single crystal and nanocrystalline copper doped with antimony, Metallurgical Transactions A, 41, 854-860.

  67. * Rajgarhia, R.K., Spearot, D.E., Saxena, A. (2010) Plastic deformation of nanocrystalline copper-antimony alloys, Journal of Materials Research, 25, 411-421.

  68. * Spearot, D.E., McDowell, D.L. (2009) Atomistic modeling of grain boundaries and dislocation processes in metallic polycrystalline materials, Journal of Engineering Materials and Technology, 131, 041204.

  69. Kalyanasundaram V., Spearot D.E., Malshe A.P. (2009) Molecular dynamics simulation of nanoconfinement induced organization of n-decane, Langmuir, 25, 7553-7560.

  70. Rajgarhia R.K., Spearot D.E., Saxena A. (2009) Heterogeneous dislocation nucleation in single crystal copper-antimony solid-solution alloys, Modeling and Simulation in Materials Science and Engineering, 17, 055001.

  71. Spearot D.E., Tschopp M.A., McDowell D.L. (2009) Orientation and rate dependence of dislocation nucleation stress computed using molecular dynamics, Scripta Materialia, 60, 675-678.

  72. Rajgarhia, R.K., Spearot, D.E., Saxena, A. (2009) Interatomic potential for copper-antimony in dilute solid-solution alloys, Computational Materials Science, 44, 1258-1264.

  73. Spearot, D.E., Capolungo, L., Qu, J., Cherkaoui, M. (2008) On the elastic structural evolution of <100> bicrystal interfaces in copper, Computational Materials Science, 42, 57-67.

  74. Spearot, D.E. (2008) Evolution of the E structural unit during uniaxial and constrained tensile deformation, Mechanics Research Communications, 35, 81-88.

  75. Rajgarhia, R.K., Koh, S.-W., Spearot, D., Saxena, A. (2008) Microstructure stability of nanocrystalline materials using dopants, Molecular Simulation, 34, 35-40.

  76. Kalyanasundaram, V., Virwani, K.R., Spearot, D.E., Malshe, A.P., Rajurkar, K.P. (2008) Understanding behavior of machining interface and dielectric molecular medium in nanoscale electro-machining, CIRP Annals - Manufacturing Technology, 57, 199-202.

  77. Kalyanasundaram, V., Virwani, K.R., Spearot, D.E., Rajurkar, K.P., Malshe, A.P. (2008) In situ characterization and repeatability analysis of nano-EM tool machining performance, Transactions of the NAMRI/SME, vol. 36, 145-152.

  78. Tschopp, M.A., Spearot, D.E., McDowell, D.L. (2007) Atomistic simulations of homogeneous dislocation nucleation in single crystal copper, Modeling and Simulation in Materials Science and Engineering, 15, 693-709.

  79. Capolungo, L., Spearot, D.E., Cherkaoui, M., McDowell, D.L., Qu., J. and Jacob, K.I. (2007) Dislocation nucleation from bicrystal interfaces and grain boundary ledges: Relationship to nanocrystalline deformation, Journal of the Mechanics and Physics of Solids, 55, 2300-2327.

  80. Spearot, D.E., Tschopp, M.A., Jacob, K.I. and McDowell, D.L. (2007) Tensile strength of <100> and <110> tilt interfaces in copper, Acta Materialia, 55, 705-714.

  81. Spearot, D.E., Jacob, K.I. and McDowell, D.L. (2007) Dislocation nucleation from bicrystal interfaces with dissociated structure, International Journal of Plasticity, 23, 143-160.

  82. Spearot, D.E., Jacob, K.I. and McDowell, D.L. (2005) Nucleation of dislocations from [001] bicrystal interfaces in aluminum, Acta Materialia, 53, 3579-3589.

  83. Spearot, D.E., Jacob, K.I., McDowell, D.L. and Plimpton, S.J. (2005) Effect of deformation path sequence on the behavior of nanoscale copper bicrystal interfaces, Journal of Engineering Materials and Technology, 127, 374-382.

  84. Spearot, D.E., Jacob, K.I. and McDowell, D.L. (2004) Nonlocal separation constitutive laws for interfaces and their relation to nanoscale simulations, Mechanics of Materials, 36, 825-847.

Editorials/Forewords

  1. Zimmerman, J.A., Sabau, A.S., Zaeem, M.A., Tschopp, M.A., Spearot, D.E. (2014) Algorithm development in computational materials science, JOM, 66, 397-398.

  2. Spearot, D.E. (2013) Young professionals committee: Providing a service to young TMS members and the society, JOM, 65, 658.

  3. Liu, X.Y., Spearot, D.E., Seidman, D.N., Schmitz, G. (2013) Solid-state interfaces II: Toward an atomistic-scale understanding of structure, properties, and behavior through theory and experiment foreward, Metallurgical and Materials Transactions A, 44, 4486.

  4. Bieler, T.R., Barabash, R., Spearot, D., Luo, J., Dillon, S. (2012) Deformation and transitions at grain boundaries foreword, Metallurgical and Materials Transactions A, 43, 3515-3516.

  5. Buchheit, T., Friedman, L.H., Medyanik, S., Spearot, D., Webb, E.B. (2011) Foreword: Modeling, simulation, and theory of nanomechanical materials behavior, Metallurgical and Materials Transactions A, 42, 3867.

  6. Spearot, D.E., Horstemeyer, M.F., Moosbrugger, J. (2010) Foreword: Special issue in honor of David L. McDowell, International Journal of Plasticity, 26, 1277-1279.

Conference Proceedings

  1. Upadhyay, K., Luo, K., Subhash, G., Spearot, D.E. (2021) Non-Newtonian fluid-like behavior of poly(ethylene glycol) diacrylate hydrogels under transient dynamic shear, Challenges in Mechanics of Time Dependent Materials, Volume 2, Conference Proceedings of the Society for Experimental Mechanics (SEM), 17-23.

  2. Coleman, S.P., Pamidighantam, S., Van Moer, M., Wang, Y., Koesterke, L., Spearot, D.E. (2014) Performance Improvement and Workflow Development of Virtual Diffraction Calculations, Proceedings of XSEDE 2014, Article No. 61.

  3. Spearot, D., Jacob, K., McDowell, D. (2013) Fracture of CSL Boundaries in Cu and Al, Proceedings of the 11th International Conference on Fracture 2005 (ICF11) v 5, 3842-3847.

  4. Bedekar, V., Lee, J., Malshe, A., Spearot, D. (2013) Mentor and mentee team: Learning how to teach and learn, American Society of Engineering Education 2013 Conference Proceedings.

  5. Yang, T., Pan, F., Hutson, J., Srinivas, K., King, J., Spearot, D., Huang, A. (2012) Swell-based in-situ oxide removal methods for PDMS-copper particle composite corrosion sensing elements, Proceedings of SPIE, Sensors and Smart Structures Technologices for Civil, Mechanical and Aerospace Systems, Vol. 8345, 83454Y.

  6. Rajgarhia, R.K., Spearot, D.E., Saxena, A. (2009) Plastic deformation of single crystal and nanocrystalline copper: Influence of antimony dopants on dislocation nucleation, Plasticity 2009 Proceedings.

  7. Rokadia, H., Tung, S., Spearot, D. (2008) Experimental characterization of DNA/CNT hybrid structures with atomic force microscope, Proceedings the 8th IEEE Conference on Nanotechnology (IEEE-NANO), 255-258.

  8. Spearot, D.E. (2008) Dislocation nucleation from ledges and disconnections in grain boundaries, Plasticity 2008 Proceedings.

  9. Rajgarhia, R., Spearot D.E., Saxena, A (2008) Plastic deformation behavior of single crystal copper-antimony alloy, Plasticity 2008 Proceedings.

  10. Rajgarhia, R.K., Koh, S.-W., Spearot, D., Saxena, A., Selvam, P. and Tummala, R. (2007) Influence of stress and temperature on the microstructure stability of nanocrystalline materials, Technical Proceedings of the 2007 Nanotechnology Conference and Trade Show (NSTI-Nanotech 2007) Volume 4, 543-546.

  11. Spearot, D., Jacob, K., McDowell, D. (2005) Molecular dynamics simulations of dislocation nucleation from bicrystal interfaces in FCC metals, Proceedings of the ASME Materials Division 2005, v 100 MD, 505-513.

  12. Spearot, D., Jacob, K. and McDowell, D. (2004) Molecular dynamics simulations of grain boundary decohesion in FCC copper and aluminum, Collection of Technical Papers – 45th AIAA/ASME/ ASCE/AHS/ASC Structures, Structural Dynamics and Materials Conference, v 3, 2083-2093.

  13. Spearot, D., Jacob, K. and McDowell, D. (2003) MD Simulation of grain boundary fracture in copper and connections to interface separation potentials, Collection of Technical Papers - AIAA/ASME/ ASCE/AHS/ASC Structures, Structural Dynamics and Materials Conference, v 3, 1902-1911.