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cond-mat.mtrl-sci2025★ 3 cited
First-principles calculation of higher-order elastic constants from divided differences
Ruvini Attanayake, Umesh C. Roy, Abhiyan Pandit +1
A method is presented to calculate from first principles the higher-order elastic constants of a solid material. The method relies on finite strain deformations, a density function…
cond-mat.mtrl-sci2021
Ab initio study of the density dependence of the Grüneisen parameter at pressures up to 360 GPa
Umesh C. Roy, Subir K. Sarkar
Ab initio calculations based on the Density Functional Theory are used to show that the Debye frequency is a linear function of density to a high accuracy for several elemental sol…
cond-mat.mtrl-sci2020
Birch's law at elevated temperatures
Umesh C. Roy, Subir K. Sarkar
Birch's law in high pressure physics postulates a linear relationship between elastic wave speed and density and one of its most well known applications is in investigations into t…