Sun, Weiwei Hussain, Tanveer De Sarkar, Abir Maark, Tuhina Adit Luo, Wei Ahuja, Rajeev
Published in
Computational Materials Science
In this letter, density functional theory has been employed to investigate the release or desorption of hydrogen from the MgH2 (110) surface. To improve upon the energetics for hydrogen desorption from this system, the effects of strain and doping by Al, Si, Ti have been explored. Both of these two effects have been found to be effective. The strai...
Brodacka, S. Kozlowski, M. Kozubski, R. Janczak-Rusch, J.
Published in
Computational Materials Science
Eutectic decomposition in bulk Ag–40at.%Cu and its nanolayers with (001) free surfaces was simulated in an atomistic scale by means of hybrid Monte Carlo/Molecular Statics simulations with Tight-Binding Second Moment Approximation type potentials. While lamellar Cu precipitates formed in the bulk, diversified precipitate morphology and surface segr...
Hafez Haghighat, S.M. von Pezold, J. Race, C.P. Körmann, F. Friák, M. Neugebauer, J. Raabe, D.
Published in
Computational Materials Science
Four commonly used embedded atom method potentials for bcc-Fe by Ackland et al. (1997), Mendelev et al. (2003), Chiesa et al. (2009) and Malerba et al. (2010) are critically evaluated with respect to their description of the edge dislocation core structure and its dynamic behavior. Our results allow us to quantify the transferability of the various...
Yao, Xiaolong Li, Liqing Li, Hailong He, Suoying Liu, Zheng Ma, Weiwu
Published in
Computational Materials Science
A new model for calculating the adsorption equilibrium constant of water vapor in the micropores of activated carbon was established, the mechanism of which is based on the penetration of water clusters into micropores. Two kinds of carbon materials with significantly different pore and surface structures were prepared for water vapor adsorption, a...
Published in
Computational Materials Science
Yang, G.Q. Li, J.F. Shi, Q.W. Kong, L.T.
Published in
Computational Materials Science
Molecular dynamics simulations based on an angular-dependent potential were performed to examine the structural and dynamical properties of chemically heterogeneous solid–liquid interfaces formed between Ta and Cu. Layering is found in liquid Cu adjacent to solid Ta, and its behavior depends on the orientation of the underlying Ta substrate. In the...
Zhou, Dianwu Liu, Jinshui Xu, Shaohua Peng, Ping
Published in
Computational Materials Science
First-principles calculations have been carried out to investigate the structural stability, elastic properties and electronic structure of the main binary phases Mg17Al12, Al2Sr, Al4Sr, Mg2Sr, MgSr and Mg17Sr2 in Mg–Al–Sr alloy, respectively. The optimized structural parameters are in very good agreement with the experimental values. Heat of forma...
Ziegler, Tobias Kraft, Torsten
Published in
Computational Materials Science
We report the finding of an optimal layout of functionally graded materials (FGM) towards indentation resistance. This optimum is characterized by a minimum in tensile surface stresses that can lead to a belated onset of cracking compared to homogeneous materials of uniform stiffness. The parameters influencing the tensile surface stresses in a FGM...
Patel, Ajay M. Joshi, Anand Y.
Published in
Computational Materials Science
This manuscript investigates the influence of surface deviations i.e curvature in double walled carbon nanotube based nano sensors. A number of papers have been published regarding the sensing characteristics of carbon nanotubes particularly single walled carbon nanotubes. The effect of waviness or curvature has been considered and modelled in sing...
Published in
Computational Materials Science
