TY - JOUR
T1 - Stress-enhanced transformations from hypothetical B2 to stable L10 and amorphous to fcc phases in Fe50Ni50 binary alloy by molecular dynamic simulations
AU - Takeuchi, Akira
AU - Takenaka, K.
AU - Zhang, Yan
AU - Wang, Yaocen
AU - Makino, A.
N1 - Funding Information:
This work was partially supported by the following grants: (1) Grant-in-Aid for Scientific Research on "Tohoku Innovative Materials Technology Initiatives for Reconstruction" from the MEXT, Japan, and (2) Grant-in-Aid for Scientific Research from JSPS: grant number 24360284.
Publisher Copyright:
© 2017 The Japan Institute of Metals and Materials.
PY - 2017
Y1 - 2017
N2 - 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.
AB - 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.
KW - Amorphous alloy
KW - Chemical ordering
KW - Crystallization
KW - Iron-nickel alloy
KW - Martensitic transformation
KW - Molecular dynamics simulation
KW - Phase stability
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U2 - 10.2320/matertrans.M2016162
DO - 10.2320/matertrans.M2016162
M3 - Article
AN - SCOPUS:85016418772
VL - 58
SP - 646
EP - 654
JO - Materials Transactions
JF - Materials Transactions
SN - 1345-9678
IS - 4
ER -