Stability and size-dependency of temperature-related Cauchy–Born hypothesis

In continuum mechanics, the constitutive models are usually based on the Cauchy–Born (CB) hypothesis which seeks the intrinsic characteristics of the material via the atomistic information and it is valid in small deformation. The main purpose of this paper is to investigate the temperature effect on the stability and size-dependency of Cauchy–Born hypothesis. Three-dimensional temperature-related Cauchy–Born formulations are developed for crystalline structure and the stability and size-dependency of temperature-related Cauchy–Born hypothesis are investigated by means of direct comparison between atomistic and continuous mediums. In order to control the temperature effect, the Nose–Hoover thermostat is employed. Since the Helmholtz free energy is temperature dependent; the first Piola–Kirchhoff stresses are explicitly computed as the first derivative of the Helmholtz free energy density to the deformation gradient. It is numerically shown that the validity surfaces become smaller at higher temperature, which is significant in larger specimen. It is also presented that the material stability decreases with increasing the ambient temperature.

Research highlightsThis paper investigates the temperature effect on the stability of Cauchy-Born hypothesis. The 3D temperature-related Cauchy-Born formulation is developed for crystalline structure. The stability and size dependency of temperature-related Cauchy-Born is investigated. A direct comparison is performed between the atomistic and continuous mediums. It is shown that the validity surfaces become smaller at higher temperatures.