Abstrakti
Contrary to previous simulation results on the existence of amorphous intergranular films at high-angle twist grain boundaries (GBs) in elemental solids such as silicon, recent experimental results imply structural order in some high-angle boundaries. With a novel protocol for simulating twist GBs, which allows the number of atoms at the boundary to vary, we have found new low-energy ordered structures. We give a detailed exposition of the results for the simplest boundary. The validity of our results is confirmed by first-principles calculations.
Alkuperäiskieli | Englanti |
---|---|
Sivut | 055505 |
Sivumäärä | 4 |
Julkaisu | Physical Review Letters |
Vuosikerta | 96 |
Numero | 5 |
DOI - pysyväislinkit | |
Tila | Julkaistu - 2006 |
OKM-julkaisutyyppi | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä |