CAVS Publications
Search Publications
Dickel, D. E., Mun, S., Baskes, M. I., Gwaltney, S. R., Prabhu, R., & Horstemeyer, M. (2022). Density Functional Theory and Bridging to Classical Interatomic Force Fields. In R. K. Prabhu and M. F. Horstemeyer (Eds.), in Multiscale Biomechanical Modeling of the Brain. Academic Press. 39-52. DOI:10.1016/B978-0-12-818144-7.00007-4.
Doude, H., Oglesby, D., Gullett, P., El Kadiri, H., Jelinek, B., Baskes, M. I., Oppedal, A. L., Hammi, Y., & Horstemeyer, M. (2018). Cast Magnesium Alloy Corvette Engine Cradle. In M. F. Horstemeyer (Ed.), Integrated Computational Materials Engineering (ICME) for Metals: Concepts and Case Studies. John Wiley & Sons, Inc.. DOI:10.1002/9781119018377.ch10. [Abstract]
Peer-Reviewed Journals
Ababtin, S. A., Adibi, S., Mun, S., Dickel, D. E., Gwaltney, S. R., Novotny, M.A., Baskes, M. I., & Horstemeyer, M. (2022). Single-Wall Carbon Nanotube Mechanical Behavior Using the Modified Embedded Atom Method with Bond Order (MEAMBO). Modelling Simul. Mater. Sci. Eng.. 30, 035004. DOI:10.1088/1361-651X/ac4d75.
Bowman, A., Mun, S., Huddleston, B. D., Gwaltney, S. R., Baskes, M. I., & Horstemeyer, M. (2021). A Nanoscale Study of Size Scale, Strain Rate, Temperature, and Stress State Effects on Damage and Fracture of Polyethylene. Mech. Mater.. 161, 104008. DOI:10.1016/j.mechmat.2021.104008.
Bowman, A., Mun, S., Nouranian, S., Huddleston, B. D., Gwaltney, S. R., Baskes, M. I., & Horstemeyer, M. (2019). Free Volume and Internal Structural Evolution during Creep in Model Amorphous Polyethylene by Molecular Dynamics Simulations. Polymer. Elsevier. 170, 85-100. DOI:10.1016/j.polymer.2019.02.060. [Abstract] [Document Site]
Dickel, D. E., Gwaltney, S. R., Mun, S., Baskes, M. I., & Horstemeyer, M. (2018). Dispersion-Corrected Modified Embedded-Atom Method Bond Order Interatomic Potential for Sulfur. Journal of Physical Chemistry A. 122(49), 9572–9578. DOI:10.1021/acs.jpca.8b07410.
Dickel, D. E., Barrett, C. D., Carino, R.L., Baskes, M. I., & Horstemeyer, M. (2018). Mechanical Instabilities in the Modeling of Phase Transitions of Titanium. Modelling and Simulation in Materials Science and Engineering. IOP. 26, 065002. DOI:10.1088/1361-651X/aac95d. [Document Site]
Dickel, D. E., Baskes, M. I., Aslam, I., & Barrett, C. D. (2018). New Interatomic Potential for Mg-Al-Zn Alloys with Specific Application to Dilute Mg-based Alloys. Modelling and Simulation in Materials Science and Engineering. IOP. 26, 045010. DOI:10.1088/1361-651X/aabaad. [Document Site]
Murphy, M. A., Mun, S., Horstemeyer, M., Baskes, M. I., Bakhtiary, A., LaPlaca, M. C., Gwaltney, S. R., Williams, L. N., & Prabhu, R. (2018). Molecular Dynamics Simulations Showing 1-Palmitoyl-2-Oleoyl-Phosphatidylcholine (POPC) Membrane Mechanoporation Damage under Different Strain Paths. Journal of Biomolecular Structure & Dynamics. 1-14. DOI:10.1080/07391102.2018.1453376. [Abstract] [Document]
Tschopp, M. A., Rinderspacher, B. C., Nouranian, S., Baskes, M. I., Gwaltney, S. R., & Horstemeyer, M. (2018). Quantifying Parameter Sensitivity and Uncertainty for Interatomic Potential Design: Application to Saturated Hydrocarbons. ASCE-ASME Journal of Risk and Uncertainty in Engineering Systems, Part B: Mechanical Engineering. 4(1), 011004 (17 page. [Document]
Mahata, A., Zaeem, M. A., & Baskes, M. I. (2018). Understanding Homogeneous Nucleation in Solidification of Aluminum by Molecular Dynamics Simulations. MSMSE. IOP PUBLISHING LTD. 26(2), 025007. DOI:10.1088/1361-651X/aa9f36.
Beeler, B., Baskes, M. I., Andersson, D., Cooper, M. W. D., & Zhang, Y. F. (2018). A Modified Embedded-Atom Method Interatomic Potential for Uranium-silicide. J. Nucl. Mater.. 495, 267-276. DOI:10.1016/j.jnucmat.2017.08.025.
Baskes, M. I. (2017). Commentary on 'modified Embedded Atom Method Potentials for Hcp Metals' M I Baskes and R A Johnson (1994 Modelling Simul. Mater. Sci. Eng. 2 147-63)-the Early Basis for Modeling Hcp Materials Using MEAM. MSMSE. IOP PUBLISHING LTD. 25(7), 071002. DOI:10.1088/1361-651X/aa817e.
Mun, S., Bowman, A., Nouranian, S., Gwaltney, S. R., Baskes, M. I., & Horstemeyer, M. (2017). Interatomic Potential for Hydrocarbons on the Basis of the Modified Embedded-Atom Method with Bond Order (MEAM-BO). The Journal of Physical Chemistry A. ACS Publications. 121(7), 1502–1524. DOI:10.1021/acs.jpca.6b11343. [Document]
Moore, A. P., Deo, C., Baskes, M. I., Okuniewski, M. A., & McDowell, D. L. (2017). Understanding the Uncertainty of Interatomic Potentials' Parameters and Formalism. COMPUTATIONAL MATERIALS SCIENCE. 126, 308-320. DOI:10.1016/j.commatsci.2016.09.041.
Gibson, J. S., Srinivasan, S. G., Baskes, M. I., Miller, R. A., & Wilson, A. K. (2017). A Multi-state Modified Embedded Atom Method Potential for Titanium. MSMSE. IOP PUBLISHING LTD. 25(1), 015010. DOI:10.1088/1361-651X/25/1/015010.
Moore, A. P., Deo, C., Baskes, M. I., & Okuniewski, M. A. (2016). Atomistic Mechanisms of Morphological Evolution and Segregation in U-Zr Alloys. Acta Materialia. 115, 178-188. DOI:10.1016/j.actamat.2016.05.052.
Lee, E., Lee, K., Baskes, M. I., & Lee, B. (2016). A Modified Embedded-atom Method Interatomic Potential for Ionic Systems: 2NNMEAM+Qeq. Physical Review B. 93(14), 4110. DOI:10.1103/PhysRevB.93.144110.
Baskes, M. I., Moore, A. P., Beeler, B., Deo, C., & Okuniewski, M. A. (2015). Atomistic Modeling of High Temperature Uranium-Zirconium Alloy Structure and Thermodynamics. Journal of Nuclear Materials. 467, 802-819. DOI:10.1016/j.jnucmat.2015.10.016.
Nouranian, S., Gwaltney, S. R., Baskes, M. I., Tschopp, M. A., & Horstemeyer, M. (2015). Simulations of Tensile Bond Rupture in Single Alkane Molecules Using Reactive Interatomic Potentials. Chemical Physics Letters. 635, 278-284.
Baskes, M. I., & Ortiz, M. (2015). Scaling Laws in the Ductile Fracture of Metallic Crystals. Journal of Applied Mechanics-Transactions of the ASME. 82(7), 071003-1. DOI:10.1115/1.4030329.
Baskes, M. I., Asadi, E., Asle Zaeem, M., & Nouranian, S. (2015). Two-phase Solid-liquid Coexistence of Ni, Cu, and Al by Molecular Dynamics Simulations Using the Modified Embedded-atom Method. Acta Materialia. 86, 169-181.
Horstemeyer, M., Hughes, J. M., Sukhija, N., Lawrimore, W. B., Kim, S., Carino, R.L., & Baskes, M. I. (2015). Hierarchical Bridging Between Ab Initio and Atomistic Level Computations: Calibrating the Modified Embedded-Atom Method (MEAM) Potential (Part A). Journal of Materials. Springer US. 67(1), 143-147. DOI:10.1007/s11837-014-1244-0. [Abstract] [Document Site]
Hughes, J. M., Horstemeyer, M., Carino, R.L., Sukhija, N., Lawrimore, W. B., Kim, S., & Baskes, M. I. (2015). Hierarchical Bridging Between Ab Initio and Atomistic Level Computations: Sensitivity and Uncertainty Analysis for the Modified Embedded-Atom Method (MEAM) Potential (Part B). Journal of Material. Springer US. 67(1), 148-153. DOI:10.1007/s11837-014-1205-7. [Abstract] [Document Site]
Baskes, M. I., Yinbin, M., Beeler, B., Deo, C., Okuniewski, M. A., & Stubbins, J. F. (2015). Defect Structures Induced by High-energy Displacement Cascades in Gamma Uranium. Journal of Nuclear Materials. 456, 1-6. DOI:10.1016/j.jnucmat.2014.09.016.
Valone, S. M., Atlas, S. R., & Baskes, M. I. (2014). Fragment Hamiltonian Model Potential for Nickel: Metallic Character and Defects in Crystalline Lattices. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING. IOPP. 22(4), 045013. DOI:10.1088/0965-0393/22/4/045013.
Lee, T., Taylor, C. D., Lawson, A. C., Conradson, S. D., Chen, S. P., Caro, A., Valone, S. M., & Baskes, M. I. (2014). Atomistic Modeling of Thermodynamic Properties of Pu-Ga Alloys Based on the Invar Mechanism. PHYSICAL REVIEW B. APS. 89(17), 174114. DOI:10.1103/PhysRevB.89.174114.
Liyanage, Laalitha S. I., Kim, S., Houze, J., Kim, S., Tschopp, M. A., Baskes, M. I., & Horstemeyer, M. (2014). Structural, Elastic, and Thermal Properties of Cementite (Fe3C) Calculated Using a Modified Embedded Atom Method. PHYSICAL REVIEW B. APS. 89(9), 94102. DOI:10.1103/PhysRevB.89.094102.
Asadi, E., Zaeem, M. A., & Baskes, M. I. (2014). Phase-field Crystal Model for Fe Connected to MEAM Molecular Dynamics Simulations. JOM. Springer. 66(3), 429-436. DOI:10.1007/s11837-013-0845-3.
Baskes, M. I., & Srinivasan, S. G. (2014). The Embedded Atom Method Ansatz: Validation and Violation. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING. IOPP. 22(2), 025025. DOI:10.1088/0965-0393/22/2/025025.
Lian, J., Lee, S. W., Valdevit, L., Baskes, M. I., & Greer, J. R. (2013). Emergence of Film-thickness- and Grain-size-dependent Elastic Properties in Nanocrystalline Thin Films. Scripta Materialia. Elsevier Ltd. 68(5), 261-264. DOI:10.1016/j.scriptamat.2012.10.031. [Document]
Tschopp, M. A., Solanki, K.N., Baskes, M. I., Gao, F., Sun, X., & Horstemeyer, M. (2012). Generalized Framework for Interatomic Potential Design: Application to Fe-He System. Journal of Nuclear Materials. Elsevier. 425(1-3), 22-32.
Peer-Reviewed Conference Abstracts
Nouranian, S., Baskes, M. I., Tschopp, M. A., Gwaltney, S. R., & Horstemeyer, M. (2014). A Parameterized Interatomic Potential for Saturated Hydrocarbons Using the Modified Embedded-Atom Method. Conference abstract, TMS 2014 Annual Meeting and Exhibition, February 16-20. San Diego, CA. [Abstract] [Document Site]
Nouranian, S., Baskes, M. I., Tschopp, M. A., Gwaltney, S. R., & Horstemeyer, M. (2013). A Reactive Interatomic Potential for the Molecular Dynamics Simulations of Saturated Hydrocarbons Using the Modified Embedded-Atom Method. Conference Abstract, The 2013 Annual Meeting of the American Institute of Chemical Engineers (AIChE), November 2-8. San Francisco, CA. [Abstract] [Document Site]
Nouranian, S., Gwaltney, S. R., Tschopp, M. A., Baskes, M. I., & Horstemeyer, M. (2013). Simulations of Bond Rupture in Normal Alkanes Under Tensile Molecular Deformation Using Reactive Potentials. Conference Abstract, The 2013 Annual Meeting of the American Institute of Chemical Engineers (AIChE), November 2-8. San Francisco, CA. [Abstract] [Document Site]
Peer-Reviewed Conference Papers
Baskes, M. I., Liu, Y., & Chen, L. (2018). A Multiphysics Thermoelastoviscoplastic Damage Coupled with A Magnetism Internal State Variable Model. ASME 2018 International Mechanical Engineering Congress & Exposition. Pittsburgh, PA.
Horstemeyer, M., Baskes, M. I., & Plimpton, S. J. (2002). Nanoscale Plasticity Using Atomistic Simulations. Proceedings of Plasticity, Damage, and Fracture at Macro, Micro, and Nano Scales. Aruba.
Gullett, P., Horstemeyer, M., Bammann, D., & Baskes, M. I. (2001). A Comparison of Atomistic and Elastic Continuum Based Shear Stress Distributions Near an Edge Dislocation. Proceedings of the International Conference on Computational Engineering and Science. Puerta Vallarta, Mexico.
Baskes, M. I., Horstemeyer, M., & Plimpton, S. J. (2001). Atomistic Simulations of Size Scale and Strain Rate Effects on Plasticity of Metals. ICCN 2001. Hilton Head, SC.
Somerday, B. P., Pattillo, P. D., Horstemeyer, M., & Baskes, M. I. (1999). Atomistic Modeling of Void Growth and Coalescence in Ni+H. MRS Conference. Boston, MA.
Horstemeyer, M., & Baskes, M. I. (1999). High Strain Rate Single Crystal Atomistic Simulations. International Journal of Plasticity. Cancun, Mexico.
Technical Report
Baskes, M. I., & Andersson, A. D. (2016). Assessment of Semi-empirical Potentials for the U-Si System. LA--UR-15-26949. Los Alamos National Lab. (LANL), Los Alamos, NM: LANL.
Web Publications
Nouranian, S., Gwaltney, S. R., Baskes, M. I., Tschopp, M. A., & Horstemeyer, M. (2016). On Stress-Strain Responses and Young's Moduli of Single Alkane Molecules, A Molecular Mechanics Study Using the Modified Embedded-Atom Method. Arxiv ID: 1605.01896.
Professional Presentations
Bowman, A., Mun, S., Horstemeyer, M., & Baskes, M. I. (2019). Multi-threading Extension of MEAM Force Field in Molecular Dynamic Simulations. High-Performance Computing Modernization Program (HPCMP) User Group Meeting (UGM). Vicksburg, MS: U.S. Army Engineer Research and Development Center (ERDC). [Abstract]
Ababtin, S. A., Mun, S., Carino, R.L., Bowman, A., Baskes, M. I., & Horstemeyer, M. (2019). Multiscale Interfacial Characteristics of Single Wall Carbon Nanotube (SWCNT) Composites Embedded Within Polyethylene (PE). TMS 2019 Annual Meeting & Exhibition. San Antonio, TX.
Murphy, M. A., Mun, S., Baskes, M. I., Horstemeyer, M., & Prabhu, R. (2018). Quantifying Strain State Effect on Neuronal Membrane Damage. 18th U.S. National Congress for Theoretical and Applied Mechanics. Rosemont, IL. [Abstract]