Molecular dynamics simulations are performed to investigate the interaction between 601 shuffle dislocation and tetrainterstitial (I 4 ) cluster in silicon, using Stillinger-Weber (SW) potential to calculate the interatomic forces. Based on Parrinello-Rahman method, shear stress is exerted on the mo
β¦ LIBER β¦
Accelerated molecular dynamics simulations of interstitial clusters in pure and Al-doped MgO
β Scribed by B.P. Uberuaga; R. Smith; A.R. Cleave; R.W. Grimes; A.F. Voter; K.E. Sickafus
- Publisher
- Elsevier Science
- Year
- 2006
- Tongue
- English
- Weight
- 114 KB
- Volume
- 250
- Category
- Article
- ISSN
- 0168-583X
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0 1 Solid fuels (preparation) Several coal samples were treated with methanol for 2-120 h, dried and characterized on their compressive strength, grindability, and by SEM analysis. The strength of the treated coal was reduced to about half of that of the parent coal. and the grindability of the trea