Materials Transactions Online

Materials Transactions, Vol.58 No.04 (2017) pp.646-654
© 2017 The Japan Institute of Metals and Materials

Stress-Enhanced Transformations from Hypothetical B2 to Stable L10 and Amorphous to fcc Phases in Fe50Ni50 Binary Alloy by Molecular Dynamic Simulations

A. Takeuchi1, K. Takenaka1, Y. Zhang1, Y.C. Wang1 and A. Makino1

1Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan

Molecular dynamics (MD) simulations were performed for an Fe50Ni50 (at.%) alloy with NTp ensemble to keep the number of atoms (N), temperature (T = 673 K), and pressure (p ∼ 101.325 kPa) constant under a GrujicicZhou-type MD potential from an Embedded Atom Method scheme with a cut-off distance of 1 nm. An Fe50Ni50 alloy was initially created as a hypothetical chemically-ordered B2 structure with a 12 × 12 × 12 supercell comprising 3456 atoms. Subsequently, it was annealed at 673 K, without the application of stress, and then under a uniaxial tension of ∼290 MPa, and shear stresses of ∼570 and ∼2940 MPa. The results revealed that stress contributed to a change in the transformation scheme to the L10 phase from partially to fully of the system with a reduction of time. On the other hand, an as-quenched amorphous phase under a shear stress of ∼680 MPa, transformed to a disordered fcc-derivative phase. Therefore it is clear that stresses in MD simulations play a crucial role in enhancing the atomic motion during a transformation.


(Received 2016/05/10; Accepted 2017/01/23; Published 2017/03/25)

Keywords: iron-nickel alloy, molecular dynamics simulation, martensitic transformation, chemical ordering, amorphous alloy, crystallization, phase stability

PDF(member)PDF (member) PDF(organization)PDF (organization) Order DocumentOrder Document Table of ContentsTable of Contents


  1. A. Makino, P. Sharma, K. Sato, A. Takeuchi, Y. Zhang and K. Takenaka: Sci Rep 5 (2015) 16627.
  2. L.X. Cao, J.X. Shang and Y. Zhang: Acta Phys Sin-Ch Ed 58 (2009) 7307-7312.
  3. M. Grujicic and P. Dang: Mater. Sci. Eng. A 201 (1995) 194-204.
  4. M. Starostenkov, A. Yashin and N. Sinica: Key Eng. Mater. 592-593 (2014) 51-54.
  5. Y. Mishin, M.J. Mehl and D.A. Papaconstantopoulos: Acta Mater. 53 (2005) 4029-4041.
  6. “FUJITSU Technical Computing Solution SCIGRESS”,, accessed March 4, 2016.
  7. M. Grujicic and X.W. Zhou: Calphad 17 (1993) 383-413.
  8. R.W. Smith and G.S. Was: Phys. Rev. B 40 (1989) 10322-10336.
  9. M.S. Daw and M.I. Baskes: Phys. Rev. B 29 (1984) 6443-6453.
  10. M. Kotsugi, H. Maruyama, N. Ishimatsu, N. Kawamura, M. Suzuki, M. Mizumaki, K. Osaka, T. Matsumoto, T. Ohkochi, T. Ohtsuki, T. Kojima, M. Mizuguchi, K. Takanashi and Y. Watanabe: J. Phys. Condens. Matter 26 (2014) 064206.
  11. H. A. Davies: Rapid quenching and formation of metallic glasses, Proc. The Third Rapidly Quenched Metals (The Metal Society, 1973), pp. 1-10.
  12. G. Kumar, M. Ohnuma, T. Furubayashi, T. Ohkubo and K. Hono: J. Non-Cryst. Solids 354 (2008) 882-888.


© 2017 The Japan Institute of Metals and Materials
Comments to us :