Molecular Dynamics Simulation of Martensitic Transformations in NiAl Alloy Using the Modified Embedded Atom Method

Ishida, Hiroaki; Motoyama, Satoshi; Mae, K.; Hiwatari, Yasuaki

doi:10.1143/jpsj.72.2539

Cited by 7 publications

(2 citation statements)

References 36 publications

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“…The MEAM parameters (the sublimation energy E 0 i ; the equilibrium nearest-neighbor distance r 0 i ; the exponential decay factor for the universal energy function a i , the scaling factor for the embedding energy A i , the exponential decay factors for the atomic densities b ðlÞ i and the weighting factors for the atomic densities t ðlÞ i ) for NiAl alloy are the same as our previous work [23]. The enthalpy of mixing for Ni and Al D ij [14] is taken to be 2 0.48 eV per atom.…”

Section: Methodsmentioning

confidence: 99%

Molecular Simulation for Nanotechnologies: Application to Industry

Hiwatari

Kaneko

Ishida

2004

Molecular Simulation

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In this plenary talk we will give examples of molecular simulations carried by us in relation to the nanotechnology and application to industrial problems in collaboration with industry people. This is the point of the presentation that can demonstrate the possibility of molecular simulations to solve real problems existing in industries. Here are two topics exhibited, electrodeposition in nano-scales and martensite transformation, which are essentially independent to each other, but it turns out that these molecular simulations work quite well. The electrodeposition involves a number of complex processes which take place near the interface between the solution and the solid substrate, which are not only classical dynamics in motions of particles, but also the quantum mechanical process like the exchange of electrons in adsorption and evaporation of metal atoms and metal ions. Here we are trying to develop a coarse-grained, or smart, model to examine large-scale phenomena. In the second part we will examine for the first time how the atomistic model can be predictable the martensite transformation in bulk. This is a typical case, in which many-body interactions are essential, and depends pretty much on the boundary condition, i.e. free boundary or periodic boundary. For the free-boundary condition the martensite transformation is rather easy to predict, while for the periodic-boundary condition it has never successfully been obtained so far using molecular dynamics (MD) simulation. Below we will discuss about these two topics separately.

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Section: Methodsmentioning

confidence: 99%

Molecular Simulation for Nanotechnologies: Application to Industry

Hiwatari

Kaneko

Ishida

2004

Molecular Simulation

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“…Modified EAM (MEAM) should be recognized to be a future possibility for interactions in SMA systems, though pursued with extensive effort by other researchers. 12) Here, we adopt an EAM type potential proposed by Lai and Liu. 9) Total energy E of this EAM potential is presented as…”

Section: Interatomic Potential Used Herementioning

confidence: 99%

Atomic Dynamics and Energetics of Martensitic Transformation in Nickel–Titanium Shape Memory Alloy

2006

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Microscopic mechanism of martensitic transformation in nickel (Ni)-titanium (Ti) alloy is investigated by molecular dynamics (MD) simulation using embedded atom method (EAM) potentials. The computational parallelepiped specimen with nano-size dimension is surrounded by Ti-terminated free surfaces and constrained regions for loading. The detection method of martensite phase is newly exploited. The crystalographic B19 0 monoclinic crystal form can be identified as martensite phase by checking up atomic lengths and angles of neighborhood and by comparing them with possible values of lattice parameters already proposed. In tensile loading, the specimen shows a kind of stressinduced transformation from parent phase (B2 structure) to martensite phase (B19 0 structure). Outbreak of martensitic transformation occurs immediately after stress reaches maximum value. In outbreak of martensite, distortion of unit structure is observed as an actual change in atomic coordinates. It is found that there are two major transformation paths both resulting in martensite structure, each of which has contrary sequence of changes in atomic length or angle. There is also the other route of atomic movement for completing martensitic transformation with relatively long-range atomic migration. The EAM potential used in the present study is discussed as to crystalline energies of periodic B2 or B19 0 unit structures. Dynamic energies in transformation are also obtained from MD results and they show that there are energy barriers in martensitic transforming. Static evaluation of energy, on the assumption of uniform transformation, is carried out and is compared with energy change obtained by MD method.

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Insights into NinTim clusters adsorption and diffusion on B2-NiTi phase from atomistic simulations

2020

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Molecular Dynamics Simulation of Martensitic Transformations in NiAl Alloy Using the Modified Embedded Atom Method

Cited by 7 publications

References 36 publications

Molecular Simulation for Nanotechnologies: Application to Industry

Molecular Simulation for Nanotechnologies: Application to Industry

Atomic Dynamics and Energetics of Martensitic Transformation in Nickel–Titanium Shape Memory Alloy

Insights into NinTim clusters adsorption and diffusion on B2-NiTi phase from atomistic simulations

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Molecular Dynamics Simulation of Martensitic Transformations in NiAl Alloy Using the Modified Embedded Atom Method

Cited by 7 publications

References 36 publications

Molecular Simulation for Nanotechnologies: Application to Industry

Molecular Simulation for Nanotechnologies: Application to Industry

Atomic Dynamics and Energetics of Martensitic Transformation in Nickel&ndash;Titanium Shape Memory Alloy

Insights into NinTim clusters adsorption and diffusion on B2-NiTi phase from atomistic simulations

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Atomic Dynamics and Energetics of Martensitic Transformation in Nickel–Titanium Shape Memory Alloy