Danielle Smith

Research interests:

• Computational Quantum Mechanics
• Density Functional Theory
• Ab Initio Methods

Summary of work:

Improvements in the energy absorption capabilities of materials can be achieved through tailoring of alloying compositions to optimize micro and macro-mechanical properties. Although classical continuum mechanics methods can describe micro and macro-mechanical properties, these models cannot predict the influence of alloying in materials within crystalline structures on these properties. These predictions require the understanding of lower length-scale interactions of atoms, which is better described through quantum mechanics methods, such as density functional theory. Through the use of “ab initio” methods, which is a density functional theory-based method, simulations can be performed to understand the interactions of alloying atoms in compositions from a first principles perspective instead of a phenomenological manner. The goal of my research is to employ density functional theory to understand and predict the influence of alloying atoms within the crystal structure of bulk materials and determine the effects on microstructure and macro-mechanical properties.