Dimitrios Maroudas

Graduate Program Director
Director, Materials Engineering Program

157B Goessmann Lab
Chemical Engineering Department
University of Massachusetts, Amherst
686 N. Pleasant Street
Amherst, MA 01003-3110




  • Diploma, Chemical Engineering, National Technical University of Athens, Greece, 1987
  • Ph.D., Chemical Engineering, Massachusetts Institute of Technology, 1992
  • Post-Doctoral Research Fellow, IBM T.J. Watson Research Ctr., 1992-1994

Selected honors and awards

  • College of Engineering Outstanding Senior Faculty Award, UMass Amherst, 2009;
  • Co-Organizer, National Academy of Engineering's 10th Annual Symposium on Frontiers of Engineering, 2004;
  • Invited Participant, National Academy of Engineering's 9th Annual Symposium on Frontiers of Engineering, 2003;
  • Invited Plenary Speaker, Workshop on Challenges for the Chemical Sciences in the 21st Century: Information & Communications, National Research Council, 2002;
  • Camille Dreyfus Teacher-Scholar Award, 1999;
  • R. G. Rinker AIChE Outstanding Teaching Award, UCSB, 1996;
  • Faculty Research Fellowship Award, Oak Ridge Institute for Science and Education, 1996;
  • CAREER Award, National Science Foundation, 1995.

Research interests

  • Multiscale Modeling of Complex Systems
  • Computational Materials Science
  • Electronic Materials and Nanostructures
  • Materials for Renewable Energy Technologies


Our research interests are in the area of multi-scale modeling of complex systems with special emphasis on theoretical & computational materials science & engineering. Our research program aims at simulation of processing and function and prediction of structure, properties, and reliability of electronic and structural materials. In addition to obtaining a fundamental understanding of the behavior of complex material systems, we are especially interested in modeling processing and function of semiconductor and metallic thin films used in the fabrication of electronic, optoelectronic, and photovoltaic devices. All of these material systems are characterized by structural inhomogeneities, such as crystalline lattice imperfections, surfaces, interfaces, and a variety of nanostructural features. Understanding the formation and evolution of such nano/micro-structure during physical or chemical processing and during device function is particularly important in developing processes that yield optimal material properties and guarantee device performance and reliability. Our research efforts focus on the development and implementation of computational quantum, statistical, and continuum mechanical methods for the study of structure and dynamics and for predictions of bulk and interfacial properties of heterogeneous materials. Special emphasis is placed on establishing rigorous links between atomistic and macroscopic (continuum) length scales and between fast and slow time scales: this enables us to develop coarse descriptions of multi-scale, multi-physics phenomena in complex materials starting from an atomistic, first-principles-based description of bonding and dynamics. Consequently, our research employs computational methods that span the spectrum from electronic structure calculation techniques to continuum numerical modeling, including: ab initio calculations of atomic structure, total energy, and atomic-scale dynamics based on density functional theory; structural relaxation, lattice-dynamics, Monte Carlo, and molecular-dynamics simulation methods based on empirical and semi-empirical descriptions of interatomic interactions; kinetic Monte Carlo and mean-field rate equation models; and continuum modeling techniques based on domain discretization such as finite-element, finite-difference, and boundary-element methods. In addition, analytical and numerical stability & bifurcation theory are implemented for understanding materials’ structural and morphological response upon variation of processing and operating parameters. Currently, we are especially interested in developing methods for overcoming time-scale limitations of atomistic dynamical simulators and enabling such simulators to perform numerical bifurcation & stability analysis.

Specific topics of current research interest include the following:

  1. Driven surface morphological evolution of solid materials;
  2. Enabling deterministic & stochastic atomic-scale simulators to perform system-level tasks, such as bifurcation & stability analysis: applications in defect dynamics, ductile fracture, and growth of thin films & nanostructures;
  3. Semiconductor surface science: chemical reactivity, surface transport, and morphological evolution;
  4. Plasma deposition and post-deposition treatment of semiconductor thin films and carbon nanostructures;
  5. Properties and function of carbon nanostructures;
  6. Synthesis and doping of compound semiconductor quantum dots and nanowires;
  7. Failure mechanisms of metallic thin films driven by electromigration & thermomechanical stresses and their implications for interconnect reliability in integrated circuits;
  8. Mechanisms of lattice-mismatch strain relaxation in semiconductor heteroepitaxial growth;
  9. Order-to-disorder (e.g., amorphization) and disorder-to-order (e.g., crystallization) transitions induced chemically or by ion beams;
  10. Stress-induced mechanical instabilities, phase change, and failure in crystalline solids; and
  11. Mechanical behavior of novel dielectric materials for microelectronics.

Publications (pdf)

Selected research articles

  1. S. Sriraman, S. Agarwal, E. S. Aydil, and D. Maroudas, "Mechanism of Hydrogen-Induced Crystallization of Amorphous Silicon," Nature 418, 62-65 (2002).
  2. M. S. Valipa, T. Bakos, E. S. Aydil, and D. Maroudas, "Surface Smoothening Mechanism of Amorphous Silicon Thin Films," Physical Review Letters 95, Article No. 216102, 4 pages (2005).
  3. V. Tomar, M. R. Gungor, and D. Maroudas, "Current-induced Stabilization of Surface Morphology in Stressed Solids," Physical Review Letters 100, Article No. 036106, 4 pages (2008).
  4. M. R. Gungor, J. J. Watkins, and D. Maroudas, "Mechanical Behavior of Ultra-low-dielectric-constant Mesoporous Amorphous Silica," Applied Physics Letters 92, Article No. 251903, 3 pages (2008).
  5. T. Singh, T. J. Mountziaris, and D. Maroudas, "First-Principles Theoretical Analysis of Dopant Adsorption and Diffusion on Surfaces of ZnSe Nanocrystals," Chemical Physics Letters 462, 265-268 (2008).
  6. M. A. Amat, M. Arienti, V. A. Fonoberov, I. G. Kevrekidis, and D. Maroudas, "Coarse Molecular-Dynamics Analysis of an Order-to-Disorder Transformation of a Krypton Monolayer on Graphite," Journal of Chemical Physics 129, Article No. 184106, 9 pages (2008).
  7. K. Kolluri, M. R. Gungor, and D. Maroudas, "Comparative Study of the Mechanical Behavior Under Biaxial Strain of Prestrained Face-centered Cubic Metallic Ultrathin Films," Applied Physics Letters 94, Article No. 101911, 3 pages (2009).
  8. K. Kolluri, M. R. Gungor, and D. Maroudas, "Molecular-Dynamics Simulations of Stacking-Fault-Induced Dislocation Annihilation in Prestrained Ultrathin Single-Crystalline Copper Films," Journal of Applied Physics 105, Article No. 093515, 8 pages (2009).
  9. V. Tomar, M. R. Gungor, and D. Maroudas, "Rippling Instability on Surfaces of Stressed Crystalline Conductors," Applied Physics Letters 94, Article No. 181911, 3 pages (2009).
  10. H. Djohari, F. Milstein, and D. Maroudas, "Dynamics of the bcc-to-hcp Transition in Crystals Under Uniaxial Stress," Physical Review B 79, Article No. 174109, 8 pages (2009).
  11. S. C. Pandey, T. Singh, and D. Maroudas, "Kinetic Monte Carlo Simulations of Surface Growth During Plasma Deposition of Silicon Thin Films," Journal of Chemical Physics 131, Article No. 034503, 12 pages (2009).
  12. A. R. Muniz, T. Singh, E. S. Aydil, and D. Maroudas, "Analysis of Diamond Nanocrystal Formation from Multiwalled Carbon Nanotubes," Physical Review B 80, Article No. 144105, 12 pages (2009).
  13. A. R. Muniz, M. Meyyappan, and D. Maroudas, "On the Hydrogen Storage Capacity of Carbon Nanotube Bundles," Applied Physics Letters 95, Article No. 163111, 3 pages (2009).
  14. V. Tomar, M. R. Gungor, and D. Maroudas, "Electromechanically Driven Chaotic Dynamics of Voids in Metallic Thin Films," Physical Review B 81, Article No. 054111, 10 pages (2010).