TY - JOUR
T1 - Structural evolution of Cu during rapid quenching by ab initio molecular dynamics
AU - Fang, H. Z.
AU - Hui, X.
AU - Chen, G. L.
AU - Liu, Z. K.
N1 - Funding Information:
The work was financially supported by National Natural Science Foundation of China (grant No. 50431030), National Basic Research Program of China (2007CB613901). Z.K. Liu would like to acknowledge the financial support by the National Science Foundation (NSF) through Grant No. DMR-0510180. First-principles calculations were carried out on the LION clusters at the Pennsylvania State University supported in part by the NSF (Grants Nos. DMR-9983532, DMR-0122638, and DMR-0205232) and in part by the Materials Simulation Center and the Graduate Education and Research Services at the Pennsylvania State University.
PY - 2008/9/1
Y1 - 2008/9/1
N2 - The structural transitions of Cu during two distinct quenching processes (Q1: 4.0 × 1013 K / s, Q2: 2.0 × 1014 K / s) were investigated by ab initio molecular dynamics simulation. The variations with temperature of internal energy, pair correlation functions g (r) and bond pairs have been characterized in both quenching processes. It is shown that liquid Cu transforms to fcc phase at the temperature about 600 K under the quenching condition Q1. The investigation of atomic diffusion by mean square displacement further demonstrates this result. When quenched under Q2, however, the liquid Cu is frozen into glass state at the temperature about 800 K. This work also reveals that icosahedral and tetrahedral clusters are predominant in the liquid state, while the icosahedral, bcc and tetrahedral clusters predominate in the glass state. The icosahedral and bcc short range ordering (SRO) are largely enhanced during the liquid-glass quenching process, whereas the tetrahedral SRO is slightly decreased.
AB - The structural transitions of Cu during two distinct quenching processes (Q1: 4.0 × 1013 K / s, Q2: 2.0 × 1014 K / s) were investigated by ab initio molecular dynamics simulation. The variations with temperature of internal energy, pair correlation functions g (r) and bond pairs have been characterized in both quenching processes. It is shown that liquid Cu transforms to fcc phase at the temperature about 600 K under the quenching condition Q1. The investigation of atomic diffusion by mean square displacement further demonstrates this result. When quenched under Q2, however, the liquid Cu is frozen into glass state at the temperature about 800 K. This work also reveals that icosahedral and tetrahedral clusters are predominant in the liquid state, while the icosahedral, bcc and tetrahedral clusters predominate in the glass state. The icosahedral and bcc short range ordering (SRO) are largely enhanced during the liquid-glass quenching process, whereas the tetrahedral SRO is slightly decreased.
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U2 - 10.1016/j.physleta.2008.07.022
DO - 10.1016/j.physleta.2008.07.022
M3 - Article
AN - SCOPUS:49149122435
SN - 0375-9601
VL - 372
SP - 5831
EP - 5837
JO - Physics Letters, Section A: General, Atomic and Solid State Physics
JF - Physics Letters, Section A: General, Atomic and Solid State Physics
IS - 36
ER -