Efthimios Kaxiras

Gordon McKay Professor of Applied Physics; Professor of Physics

B.S., 1981, Ph.D., 1987, Physics, Massachusetts Institute of Technology
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The behavior of a material--whether the propagation of a crack in a turbine blade or the speed of an electronic switch--is ultimately determined by the interaction between valence electrons and ions in a solid. While it is convenient to study crystals as ideal solids, real solids contain many defects (such as surfaces, interfaces, grain boundaries, stacking faults, dislocations, vacancies, interstitials, and so on) whose presence can dramatically affect the properties of a material.

Since the 1980s, physicists have developed a theoretical framework for studying the nature and properties of solids, using a quantum mechanical description that does not rely on adjustable parameters; this theoretical framework is referred to as Density Functional Theory. Advances in computational power have made it possible to use this approach for describing realistic solids, including their defects, with remarkable accuracy --even to predict properties of novel materials not yet synthesized in the laboratory. Professor Kaxiras and his students and postdoctoral associates use these theoretical methods to study the properties of solids in their realistic state, including the presence of defects like surfaces, interfaces and dislocations. In recent work, they have applied them in combination with other techniques such as kinetic Monte Carlo simulations, to study phenomena across different length scales. These multi-scale studies provide a link between the microscpic structure and dynamics of atoms in a solid to its macroscopic properties and behavior. Examples of such studies include the nature of brittle or ductile behavior of solids, the physics of crystal growth and electromigration phenomena on semiconductor surfaces, and the chemistry of catalysis, corrosion and embrittlement of metals. For references and additional information visit the web page of the Computational Physics and Materials Theory Group.


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