Fluctuation between icosahedral and body-centered-cube short-range orders in undercooled Zr liquid
| Title | Fluctuation between icosahedral and body-centered-cube short-range orders in undercooled Zr liquid |
| Publication Type | Journal Article |
| Year of Publication | 2011 |
| Authors | Wu S, Fang XW, Wang SY, Wang CZ, Yao YX, Ho KM, Ding ZJ, Chen LY |
| Journal Title | Journal of Applied Physics |
| Volume | 110 |
| Pages | 103518 |
| Date Published | 11 |
| Type of Article | Article |
| ISBN Number | 0021-8979 |
| Accession Number | WOS:000297943700053 |
| Keywords | augmented-wave method, initio molecular-dynamics, metals |
| Abstract | Ab initio molecular dynamics simulations are performed to study the liquid and undercooled liquid of zirconium. Local structure orders in the liquid at temperatures from 2500 K down to 1830 K are analyzed by using the recently developed cluster alignment method. Our study clearly shows the presence of body-centered-cube (BCC) short-range order in the undercooled liquid in addition to icosahedral order. A strong fluctuation and competition between the short-range icosahedra and BCC orders in the undercooled liquid at 1830 K are also demonstrated from the cluster alignment scheme. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3662189] |
| DOI | 10.1063/1.3662189 |
| Alternate Journal | J. Appl. Phys. |
