Segregation and Stability of Cu-Fe Alloy Nanowires Encapsulated in Carbon Nanotubes†

doi:10.7503/cjcu20150313

Abstract

Abstract:

Molecular dynamics simulations were performed to investigate the structures of Cu-Fe alloy nanowires encapsulated in carbon nanotubes(CNTs). Simulated annealing method was employed to find the stable structure at 300 K. We found that all Cu-Fe atoms in CNTs were arranged in a series of concentric cylindrical layers even they had different contents, and a significant segregation was found. In these stable structures, Cu atoms are apt to stay at the surface shells, while Fe atom prefer to stay at the core shells. The degree of segregation is associated obviously with the CNTs diameter and the alloy fractions, but less dependents on the metal atom numbers. Both the larger diameter of CNTs and bigger content of Cu atoms result in more significant segregation. The results suggest that Cu-Fe alloy nanowires with pure Cu shell and pure Fe core or alloy core inside CNTs could produce by tuning alloy fractions. In addition, we also analyze the system stability by comparing average potential energy of each atom. The studies show that the larger diameter of CNTs, greater numbers of metal atoms and bigger content of Fe atoms result in much better stability. We also found that changing the length and chirality of the CNTs modifies the results only slightly.

Key words: Alloy nanowire, Carbon nanotube, Molecular dynamics simulation, Segregation

CLC Number:

O641

TrendMD:

TIAN Mingli, SONG Yueli, WAN Mingli, LI Yong, JI Pengfei, ZHOU Fengqun. Segregation and Stability of Cu-Fe Alloy Nanowires Encapsulated in Carbon Nanotubes^†[J]. Chem. J. Chinese Universities, 2015, 36(12): 2523.

Figures/Tables 7

Fig.1 Top and side view of CNTs at 300 K (A) 518-metal atoms in (20,0) CNT; (B) 1358-metal atoms in (30,0) CNT; (C) 259-metal atoms in (20,0)-s CNT; (D) 518-metal atoms in (12,12) CNT. red: Cu, blue: Fe, cyan: C.

Fig.2 Radial atom numbers(NA) distributed curves of Cu and Fe atoms with different Cu contents (A) 518-metal atoms encapsulated in (20,0) CNT; (B) 1358-metal atoms encapsulated in (30,0) CNT. (A1, B1) 100%Cu; (A2, B2) Alloy, 80%Cu, 20%Fe; (A3, B3) Alloy, 60%Cu, 40%Fe; (A4, B4) Alloy, 40%Cu, 60%Fe; (A5, B5) Alloy, 20%Cu, 80%Fe; (A6, B6) 100%Fe.

Fig.3 Axial atom numbers(NA) distributed curves of Cu and Fe atoms with diferent Cu contents

Fig.4 Pair correlation functions of Cu-Fe alloy nanowires of 518-metal atoms encapsulated in (20,0) CNT Initial content of Cu: (A) 80%; (B) 60%; (C) 40%; (D) 20%.

Fig.5 Pair correlation functions of Cu-Fe alloy nanowires and pure metal nanowires for 1358-metal atoms encapsulated in (30,0) CNT (A) Cu-Cu with different Cu contents: a. 100%, b. 90%, c. 80%, d. 70%, e. 60%, f. 50%, g. 40%, h. 30%, i. 20%, j. 10%; (B) Fe-Fe with different Fe contents: a. 100%, b. 90%, c. 80%, d. 70%, e. 60%, f. 50%, g. 40%, h. 30, i. 20%, j. 10%.

Fig.6 Cu content in the outmost shell as a function vs. Cu content in the initial state

Fig.7 Average potential energy(Ep) of each atom as a function of Fe content

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