Crystal metamorphosis at stress extremes: how soft phonons turn into lattice defects
Source abstract
Abstract
We develop a robust full-Brillouin zone soft-phonon-searching algorithm, with outstanding accuracy and efficiency in pinpointing general phonon instability within the joint material-reciprocal spaces in crystals. By combining finite-element modeling with embedded phonon algorithm and atomistic simulation, we show how a zone-boundary soft phonon is first triggered in a perfect aluminum crystal under nanoindentation, which subsequently leads to a transient new crystal phase and ensuing nucleation of a deformation twin. We propose a two-stage mechanism governing the transformation of unstable short-wave phonons into lattice defects, fundamentally different from that initially triggered by soft long-wavelength phonons.
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Research context
OpenAlex topics: Advanced ceramic materials synthesis · Thermal properties of materials · Microstructure and mechanical properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (51)
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1. Li, J., Shan, Z. W. & Ma, E. Elastic strain engineering for unprecedented materials properties. MRS Bull. 39, 108–117 (2014).10.1557/mrs.2014.3 ↗
2. Feng, J., Qian, X., Huang, C.-W. & Li, J. Strain-engineered artificial atom as a broad-spectrum solar energy funnel. Nat. Photonics 6, 866–872 (2012).10.1038/nphoton.2012.285 ↗
3. Li, H., Contryman, A. W., Qian, X., Ardakani, S. M., Gong, Y., Wang, X., Weisse, J. M., Lee, C. H., Zhao, J., Ajayan, P. M., Li, J., Manoharan, H. C. & Zheng, X. Optoelectronic crystal of artificial atoms in strain-textured molybdenum disulphide. Nat. Commun. 6, 7381 (2015).10.1038/ncomms8381 ↗
4. Hao, S., Cui, L., Wang, H., Jiang, D., Liu, Y., Yan, J., Ren, Y., Han, X., Brown, D. E. & Li, J. Retaining large and adjustable elastic strains of kilogram-scale Nb nanowires. ACS Appl. Mat. Interfaces 8, 2917–2922 (2016).10.1021/acsami.5b10840 ↗
5. Liu, F., Ming, P. M. & Li, J. Ab initio calculation of ideal strength and phonon instability of graphene under tension. Phys. Rev. B 76, 064120 (2007).10.1103/PhysRevB.76.064120 ↗
6. Zhu, T. & Li, J. Ultra-strength materials. Prog. Mater. Sci. 55, 710–757 (2010).10.1016/j.pmatsci.2010.04.001 ↗
7. Li, J., Van Vliet, K. J., Zhu, T., Yip, S. & Suresh, S. Atomistic mechanisms governing elastic limit and incipient plasticity in crystals. Nature 418, 307–310 (2002).10.1038/nature00865 ↗
8. Li, J., Ngan, A. H. W. & Gumbsch, P. Atomistic modeling of mechanical behavior. Acta Mater. 51, 5711–5742 (2003).10.1016/j.actamat.2003.08.002 ↗
9. Van Vliet, K. J., Li, J., Zhu, T., Yip, S. & Suresh, S. Quantifying the early stages of plasticity through nanoscale experiments and simulations. Phys. Rev. B 67, 104105 (2003).10.1103/PhysRevB.67.104105 ↗
10. Zhu, T., Li, J., Van Vliet, K. J., Ogata, S., Yip, S. & Suresh, S. Predictive modeling of nanoindentation-induced homogeneous dislocation nucleation in copper. J. Mech. Phys. Solids 52, 691–724 (2004).10.1016/j.jmps.2003.07.006 ↗
11. Fago, M., Hayes, R. L., Carter, E. A. & Ortiz, M. Density-functional-theory-based local quasicontinuum method: prediction of dislocation nucleation. Phys. Rev. B 70, 100102 (2004).10.1103/PhysRevB.70.100102 ↗
12. Liu, X. H., Gu, J. F., Shen, Y. & Chen, C. F. Anisotropy in homogeneous dislocation nucleation by nanoindentation of single crystal Cu. Scripta Mater. 58, 564–567 (2008).10.1016/j.scriptamat.2007.11.017 ↗
13. Einarsdotter, K., Sadigh, B., Grimvall, G. & Ozoliņš, V. Phonon instabilities in fcc and bcc Tungsten. Phys. Rev. Lett. 79, 2073–2076 (1997).10.1103/PhysRevLett.79.2073 ↗
14. Li, J. & Yip, S. Atomistic measures of materials strength. Comput. Model. Eng. Sci. 3, 219–227 (2002).
15. Clatterbuck, D. M., Krenn, C. R., Cohen, M. L. & Morris, J. W. Phonon instabilities and the ideal strength of aluminum. Phys. Rev. Lett. 91, 135501 (2003).10.1103/PhysRevLett.91.135501 ↗
16. Dmitriev, S. V., Li, J., Yoshikawa, N. & Shibutani, Y. Theoretical strength of 2D hexagonal crystals: application to bubble raft indentation. Philos. Mag. 85, 2177–2195 (2005).10.1080/14786430412331331862 ↗
17. Dubois, S. M. M., Rignanese, G. M., Pardoen, T. & Charlier, J. C. Ideal strength of silicon: an ab initio study. Phys. Rev. B 74, 235203 (2006).10.1103/PhysRevB.74.235203 ↗
18. Marianetti, C. A. & Yevick, H. G. Failure mechanisms of graphene under tension. Phys. Rev. Lett. 105, 245502 (2010).10.1103/PhysRevLett.105.245502 ↗
19. Liu, X. H., Gu, J. F., Shen, Y., Li, J. & Chen, C. F. Lattice dynamical finite-element method. Acta Mater. 58, 510–523 (2010).10.1016/j.actamat.2009.09.029 ↗
20. Li, T. Ideal strength and phonon instability in single-layer MoS2 . Phys. Rev. B 85, 235407 (2012).10.1103/PhysRevB.85.235407 ↗
21. Grimvall, G., Magyari-Köpe, B., Ozoliņš, V. & Persson, K. A. Lattice instabilities in metallic elements. Rev. Mod. Phys. 84, 945–986 (2012).10.1103/RevModPhys.84.945 ↗
22. Zhou, W., Zhang, Y., Sun, H. & Chen, C. Ideal strength and structural instability of aluminum at finite temperatures. Phys. Rev. B 86, 054118 (2012).10.1103/PhysRevB.86.054118 ↗
23. Isaacs, E. B. & Marianetti, C. A. Ideal strength and phonon instability of strained monolayer materials. Phys. Rev. B 89, 184111 (2014).10.1103/PhysRevB.89.184111 ↗
24. Kelchner, C. L., Plimpton, S. J. & Hamilton, J. C. Dislocation nucleation and defect structure during surface indentation. Phys. Rev. B 58, 11085–11088 (1998).10.1103/PhysRevB.58.11085 ↗
25. Gouldstone, A., Van Vliet, K. J. & Suresh, S. Nanoindentation—simulation of defect nucleation in a crystal. Nature 411, 656–656 (2001).10.1038/35079687 ↗
26. Miller, R. E. & Rodney, D. On the nonlocal nature of dislocation nucleation during nanoindentation. J. Mech. Phys. Solids 56, 1203–1223 (2008).10.1016/j.jmps.2007.10.005 ↗
27. Otsuka, K. & Ren, X. Physical metallurgy of Ti-Ni-based shape memory alloys. Prog. Mater. Sci. 50, 511–678 (2005).10.1016/j.pmatsci.2004.10.001 ↗
28. Blinc, R. & Zeks, B. Soft Modes in Ferroelectrics and Antiferroelectrics, (Elsevier, New York, NY, USA, 1974).
29. Tadmor, E. B., Ortiz, M. & Phillips, R. Quasicontinuum analysis of defects in solids. Philos. Mag. A 73, 1529–1563 (1996).10.1080/01418619608243000 ↗
30. Zope, R. R. & Mishin, Y. Interatomic potentials for atomistic simulations of the Ti-Al system. Phys. Rev. B 68, 241021–2410214 (2003).10.1103/PhysRevB.68.024102 ↗
31. Plimpton, S. Fast parallel algorithms for short-range molecular dynamics. J. Comput. Phys. 117, 1–19 (1995).10.1006/jcph.1995.1039 ↗
32. Nosé, S. A unified formulation of the constant temperature molecular dynamics methods. J. Chem. Phys. 81, 511–519 (1984).10.1063/1.447334 ↗
33. Hoover, W. G. Canonical dynamics: equilibrium phase-space distributions. Phys. Rev. A 31, 1695–1697 (1985).10.1103/PhysRevA.31.1695 ↗
34. Gonze, X., Beuken, J.-M., Caracas, R., Detraux, F., Fuchs, M., Rignanese, G.-M., Sindic, L., Verstraete, M., Zerah, G., Jollet, F., Torrent, M., Roy, A., Mikami, M., Ghosez, Ph., Raty, J.-Y. & Allan, D. C. First-principles computation of material properties: the ABINIT software project. Comput. Mater. Sci. 25, 478–492 (2002).10.1016/S0927-0256(02)00325-7 ↗
35. Ceperley, D. M. & Alder, B. J. Ground state of the electron gas by a stochastic method. Phys. Rev. Lett. 45, 566–569 (1980).10.1103/PhysRevLett.45.566 ↗
36. Perdew, J. P. & Wang, Y. Accurate and simple analytic representation of the electron-gas correlation energy. Phys. Rev. B 45, 13244–13249 (1992).10.1103/PhysRevB.45.13244 ↗
37. Goedecker, S., Teter, M. & Hutter, J. Separable dual-space Gaussian pseudopotentials. Phys. Rev. B 54, 1703–1710 (1996).10.1103/PhysRevB.54.1703 ↗
38. Marzari, N. Ab-initio Molecular Dynamics for Metallic Systems, (University of Cambridge, 1996).
39. Monkhorst, H. J. & Pack, J. D. Special points for Brillouin-zone integrations. Phys. Rev. B 13, 5188–5192 (1976).10.1103/PhysRevB.13.5188 ↗
40. Eisenmann, B., Schäfer, H., Landolt-Börnstein. in Structure Data of Elements and Intermetallic Phases. Elements, Borides, Carbides, Hybrides (eds Hellwege, K.-H. & Hellwege, A. M. ) (Springer-Verlag, New York, NY, USA, 1988).
41. Baroni, S., de Gironcoli, S., Dal Corso, A. & Giannozzi, P. Phonons and related crystal properties from density-functional perturbation theory. Rev. Mod. Phys. 73, 515 (2001).10.1103/RevModPhys.73.515 ↗
42. Hill, R. Acceleration waves in solids. J. Mech. Phys. Solids 10, 1–16 (1962).10.1016/0022-5096(62)90024-8 ↗
43. Rice, J. R. in Theoretical and Applied Mechanics (ed. Koiter, W. T.) Vol. 1, 207–220 (North-Holland, Amsterdam, The Netherlands, 1976).
44. Li, J., Porter, L. & Yip, S Atomistic modeling of finite-temperature properties of crystalline β-SiC: II. Thermal conductivity and effects of point defects. J. Nucl. Mater. 255, 139–152 (1998).10.1016/S0022-3115(98)00034-8 ↗
45. Pharr, G. M., Oliver, W. C. & Harding, D. S. New evidence for a pressure-induced phase-transformation during the indentation of silicon. J. Mater. Res. 6, 1129–1130 (1991).10.1557/JMR.1991.1129 ↗
46. Jang, J. I., Lance, M. J., Wen, S. Q. & Pharr, G. M. Evidence for nanoindentation-induced phase transformations in germanium. Appl. Phys. Lett. 86, 131907 (2005).10.1063/1.1894588 ↗
47. Zhu, Y. T., Wu, X. L., Liao, X. Z., Narayan, J., Mathaudhu, S. N. & Kecskés, L. J. Twinning partial multiplication at grain boundary in nanocrystalline fcc metals. Appl. Phys. Lett. 95, 031909 (2009).10.1063/1.3187539 ↗
48. Zhu, Y. T., Liao, X. Z. & Wu, X. L. Deformation twinning in nanocrystalline materials. Prog. Mater. Sci. 57, 1–62 (2012).10.1016/j.pmatsci.2011.05.001 ↗
49. Landau, L. D. & Lifshitz, E. M. Statistical Physics, (Elsevier Science, 2013).
50. Thompson, J. M. T. & Stewart, H. B. Nonlinear Dynamics and Chaos, (Wiley, Chichester, UK, 2002).
51. Strogatz, S. H. Nonlinear Dynamics and Chaos: With Applications to Physics, Biology, Chemistry, and Engineering, (Westview Press, Boulder, CO, USA, 2014).