is particularly advantageous at scales where the direct validation by ab initio calculations is not possible. Our work pursues the development of MLIPs suitable to simulate atomic-to-nanoscale deformation of ceramics, providing both methodological and materials science discussion. The model material, TiB...
The first principle calculations based on density functional theory are carried out to assess the tensile strength and fracture characteristics of Ni(111)/α-Al2O3(0001) interface with Yttrium doping in thermal barrier coating. At first, careful investigations are made to determine the computational...
We find that increasing the size of the simulation cell renders parts of the traction curve inaccessible to ab initio calculations involving the uniform decohesion of the crystal. We also find that the separation distance below which a crack heals is not a material parameter as has been proposed...
To facilitate custom presentation, calculations and reporting, results should be portable between software applications such as Microsoft Excel®. Mecmesin tensile testing systems offer varying grades of sophistication for collection, presentation, interrogation and export of results. What are the ...
where m is the Weibull modulus and n is the number of spatial dimensions (n = 1, 2, or 3; in the present calculations, 2). According to existing test data for concrete, fr∞ = 3.68 N/mm2, Db = 15.53 mm, r = 1.14 and m/n = 12 are optimal [17]. Aich...
Duan, F. Liu, First-principles calculations on the effect of doping and biaxial tensile strain on electron-phonon coupling in graphene. Phys. Rev. Lett. 111, 196802 (2013). J.W. Suk, V. Mancevski, Y.F. Hao, K.M. Liechti, R.S. Ruoff, Fracture of polycrystalline graphene membranes ...
@Raghu- We are sorry, but we do not have any engineers on staff and so are unable to provide those calculations. Reply kandyicesays: September 9, 2018 at 8:51 am How can i calculate a bolt yield strength to a 70% , 40% etc. ...
The results show that combining the adaptive particle swarm optimization algorithm and the Hooke–Jeeves algorithm can achieve the global optimal parameter inversion in 102 calculations, compared with the single local search algorithm, which can cut about 11% of the objective function values. ...
Complete details of these calculations and results can be found in the supplementary information. The copolymer was dissolved in H2O, in 2-propanol, or in 1-butanol, respectively, at a concentration of 25 mg mL−1 and stored in flasks in a refrigerator at 6 °C under exclusion of light ...
Regression analyses and calculations were carried out with the software R.[10,11] 3 Results and Discussion 3.1 Correlations Between Results from Different Mechanical Tests Relations between testing temperature and various mechanical quantities are shown in Figure 1. The latter include proof strength \(...