Calculation of Elastic Bond Constants in Atomistic Strain Analysis

Strain analysis has significance both for tailoring material properties and designing nanoscale devices. In particular, strain plays a vital role in engineering the growth thermodynamics and kinetics and is applicable for designing optoelectronic devices. In this paper, we present a methodology for establishing the relationship between elastic bond constants and measurable parameters, i.e., Poisson’s ratio ν and systematic elastic constant K. At the atomistic level, this approach is within the framework of linear elastic theory and encompasses the neighbor interactions when an atom is introduced to stress. Departing from the force equilibrium equations, the relationships between ν, K, and spring constants are successfully established. Both the two-dimensional (2D) square lattice and common three-dimensional (3D) structures are taken into account in the procedure for facilitating, bridging the gap between structural complexity and numerical experiments. A new direction for understanding the physical phenomena in strain engineering is established.