MyElas: An automatized tool-kit for high-throughput calculation, post-processing and visualization of elasticity and related properties of solids

Theoretical study of the structural and thermodynamic properties of U–He compounds under high pressure

“…To further explore the influence of helium's participation on the mechanical characteristics of uranium, the elastic constants of Fmmm-U 4 He and P% 1-U 6 He were calculated by using the energy-strain method as implemented in VASPKIT and MyElas. 45,46 Table S3 (ESI †) summarizes our calculated elastic constants and elastic modulus of a-U under 0 and 100 GPa, which are in good agreement the data from experimental 47 and other theoretical calculations. [48][49][50] Then we calculated the independent elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and longitudinal, transverse, average sound velocities, and Debye temperature y D of Fmmm-U 4 He and P% 1-U 6 He at 100 GPa, respectively (as listed in Table 1).…”

Insight into the Influence of Alloying Elements on the Elastic Properties and Strengthening of Copper: A High-Throughput First-Principles Calculations

“…The high-throughput calculation process was executed using the MyElas toolkit [23], a framework for automatically executing assigned tasks and processing data. The specific computing flow is shown in Figure 1.…”

Prediction of superionic state in LiH2 at conditions enroute to nuclear fusion

“…In our calculation, the magnitude of strain distortion was set as 0.04. The whole calculation was carried out by using the MyElas [31] code that is designed to compute the finite temperature elasticity. For a tetragonal system as LiH 2 , six nonequivalent elastic constants C 11 , C 12 , C 13 , C 33 , C 44 , and C 66 were obtained.…”

“…By solving the stress-strain relation that was sampled from AIMD simulations, [31] we obtained the independent elastic constants C 11 , C 12 , C 13 , C 33 , C 44 , and C 66 of LiH 2 , which are shown in Fig. 7(a).…”