Probing the Statistical Validity of the Ductile-to-Brittle Transition in Metallic Nanowires Using GPU Computing

被引:7
|
作者
French, William R. [1 ]
Pervaje, Amulya K. [1 ]
Santos, Andrew P. [2 ]
Iacovella, Christopher R. [1 ]
Cummings, Peter T. [1 ,3 ]
机构
[1] Vanderbilt Univ, Dept Chem & Biomol Engn, Nashville, TN 37235 USA
[2] N Carolina State Univ, Dept Chem & Biomol Engn, Raleigh, NC 27695 USA
[3] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN USA
基金
美国国家科学基金会;
关键词
MOLECULAR-DYNAMICS; GOLD NANOWIRES; ATOMISTIC SIMULATIONS; CONDUCTANCE; TRANSPORT; MECHANISM; STRENGTH; JUNCTION; STRESS; WIRE;
D O I
10.1021/ct400885z
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We perform a large-scale statistical analysis (>2000 independent simulations) of the elongation and rupture of gold nanowires, probing the validity and scope of the recently proposed ductile-to-brittle transition that occurs with increasing nanowire length [Wu et al. Nano Lett. 2012, 12, 910-914]. To facilitate a high-throughput simulation approach, we implement the second-moment approximation to the tight-binding (TB-SMA) potential within HOOMD-Blue, a molecular dynamics package which runs on massively parallel graphics processing units (GPUs). In a statistical sense, we find that the nanowires obey the ductile-to-brittle model quite well; however, we observe several unexpected features from the simulations that build on our understanding of the ductile-to-brittle transition. First, occasional failure behavior is observed that qualitatively differs from that predicted by the model prediction; this is attributed to stochastic thermal motion of the Au atoms and occurs at temperatures as low as 10 K. In addition, we also find that the ductile-to-brittle model, which was developed using classical dislocation theory, holds for nanowires as small as 3 nm in diameter. Finally, we demonstrate that the nanowire critical length is higher at 298 K relative to 10 K, a result that is not predicted by the ductile-to-brittle model. These results offer practical design strategies for adjusting nanowire failure and structure and also demonstrate that GPU computing is an excellent tool for studies requiring a large number of independent trajectories in order to fully characterize a system's behavior.
引用
收藏
页码:5558 / 5566
页数:9
相关论文
共 50 条
  • [1] Ductile-to-brittle transition criterion of metallic glasses
    Li, X. T.
    Liu, Z. Q.
    Zhang, Z. J.
    Zhang, P.
    Zhang, Z. F.
    PHYSICAL REVIEW MATERIALS, 2024, 8 (09):
  • [2] Ductile-to-brittle transition in spallation of metallic glasses
    Huang, X.
    Ling, Z.
    Dai, L. H.
    JOURNAL OF APPLIED PHYSICS, 2014, 116 (14)
  • [3] DUCTILE-TO-BRITTLE TRANSITION IN NIOBIUM
    WESSEL, ET
    LAWTHERS, DD
    JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 1957, 104 (03) : C70 - C70
  • [4] On factors influencing the ductile-to-brittle transition in a bulk metallic glass
    Raghavan, R.
    Murali, P.
    Ramamurty, U.
    ACTA MATERIALIA, 2009, 57 (11) : 3332 - 3340
  • [5] DUCTILE-TO-BRITTLE TRANSITION IN BONE
    HASSON, DF
    ARMSTRON.RW
    JOURNAL OF MATERIALS SCIENCE, 1974, 9 (07) : 1165 - 1170
  • [6] Brittle-to-Ductile Transition in Metallic Glass Nanowires
    Sopu, D.
    Foroughi, A.
    Stoica, M.
    Eckert, J.
    NANO LETTERS, 2016, 16 (07) : 4467 - 4471
  • [7] Temperature-induced ductile-to-brittle transition of bulk metallic glasses
    Li, G.
    Jiang, M. Q.
    Jiang, F.
    He, L.
    Sun, J.
    APPLIED PHYSICS LETTERS, 2013, 102 (17)
  • [8] NMR Signature of Evolution of Ductile-to-Brittle Transition in Bulk Metallic Glasses
    Yuan, C. C.
    Xiang, J. F.
    Xi, X. K.
    Wang, W. H.
    PHYSICAL REVIEW LETTERS, 2011, 107 (23)
  • [9] Intrinsic factor controlling the deformation and ductile-to-brittle transition of metallic glasses
    Liu, Z. Q.
    Wang, W. H.
    Jiang, M. Q.
    Zhang, Z. F.
    PHILOSOPHICAL MAGAZINE LETTERS, 2014, 94 (10) : 658 - 668
  • [10] Ductile-to-brittle transition in a Ti-based bulk metallic glass
    Gu, X. J.
    Poon, S. J.
    Shiflet, G. J.
    Lewandowski, J. J.
    SCRIPTA MATERIALIA, 2009, 60 (11) : 1027 - 1030