| 736878 |
COMPUTATIONAL MATERIALS SCIENCE |
Atomistic-to-meso multi-scale data-driven graph surrogate modeling of dislocation glide |
2021-09-01 |
10.1016/j.commatsci.2021.110569 |
Barros de Moraes Eduardo A., Suzuki Jorge L., Zayernouri Mohsen |
| 736877 |
COMPUTATIONAL MATERIALS SCIENCE |
Tessellation-based stochastic modelling of 3D coating structures imaged with FIB-SEM tomography |
2021-09-01 |
10.1016/j.commatsci.2021.110611 |
Townsend Philip, Pingel Torben Nilsson, Lorén Niklas, Gebäck Tobias, Olsson Eva, Särkkä Aila, Röding Magnus |
| 736876 |
COMPUTATIONAL MATERIALS SCIENCE |
An automated approach for developing neural network interatomic potentials with FLAME |
2021-09-01 |
10.1016/j.commatsci.2021.110567 |
Mirhosseini Hossein, Tahmasbi Hossein, Kuchana Sai Ram, Ghasemi S. Alireza, Kühne Thomas D. |
| 736875 |
COMPUTATIONAL MATERIALS SCIENCE |
Unveiling the Ag-Bi miscibility at the atomic level: A theoretical insight |
2021-09-01 |
10.1016/j.commatsci.2021.110612 |
Añez Rafael, Cabral Luis, Silva Edison Z. da, Longo Elson, Andrés Juan, San-Miguel Miguel A. |
| 736874 |
COMPUTATIONAL MATERIALS SCIENCE |
A supervised machine learning approach for accelerating the design of particulate composites: Application to thermal conductivity |
2021-09-01 |
10.1016/j.commatsci.2021.110664 |
Hashemi Mohammad Saber, Safdari Masoud, Sheidaei Azadeh |
| 736873 |
COMPUTATIONAL MATERIALS SCIENCE |
Three-dimensional topological structures and formation processes of dislocations in Au nanowire under tension loading |
2021-09-01 |
10.1016/j.commatsci.2021.110639 |
Hou Z.Y., Li C., Liu L.X., Gao Q.H., Wang J.G., Liu R.S., Tian Z.A., Dong K.J. |
| 736872 |
COMPUTATIONAL MATERIALS SCIENCE |
A first principles approach to the interactions of alkali metal atoms with carbon quantum dots |
2021-09-01 |
10.1016/j.commatsci.2021.110614 |
Politi J.R.S., Martins J.B.L., Cabral B.J.C. |
| 736871 |
COMPUTATIONAL MATERIALS SCIENCE |
Temperature effect on irradiation damage in equiatomic multi-component alloys |
2021-09-01 |
10.1016/j.commatsci.2021.110571 |
Levo Emil, Granberg Fredric, Nordlund Kai, Djurabekova Flyura |
| 736870 |
COMPUTATIONAL MATERIALS SCIENCE |
The utility of composition-based machine learning models for band gap prediction |
2021-09-01 |
10.1016/j.commatsci.2021.110637 |
Venkatraman Vishwesh |
| 736869 |
COMPUTATIONAL MATERIALS SCIENCE |
Development of a reactive force field for CaCl2·nH2O, and the application to thermochemical energy storage |
2021-09-01 |
10.1016/j.commatsci.2021.110595 |
Heijmans Koen, Nab Sophie, Klein Holkenborg Bern, Pathak Amar Deep, Gaastra-Nedea Silvia, Smeulders David |
