Atomic-Scale Investigation of the Ti/Al(001) Interface: A Molecular Dynamics Simulation

Yoon, Gil Ho; Lee, Soon-Gun; Kim, Byung‐Hyun; Chung, Yong‐Chae

doi:10.1143/jjap.49.06gj14

Cited by 4 publications

(3 citation statements)

References 14 publications

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“…In this case, the equilibrium was maintained locally during the penetration process of the deposited Ti adatoms. 5) The energy barrier of incorporation for the Ti adatom into Fe(001), 2.56 eV, was obtained using the same method as our previous work on the Ti/Al(001) system 22) and this is even larger than that of Ti/Al(001) (1.15 eV), where the high incorporation energy barrier was the main reason for the small amount of surface intermixing.…”

Section: Molecular Dynamicsmentioning

confidence: 97%

“…3, the local acceleration of Ti/Fe(001) ranged from 1.44 to 3.74 eV with the highest value on the hollow site (3.74 eV) and the lowest value on the on-top site of the Fe(001) substrate atom (1.44 eV). In our previous simulation work on the Ti/Al(001) system, 22) the local acceleration value of Ti on Al(001) surface was 2.54 eV in average, which is not sufficiently different not only from those of other TM thin film systems 5,6,21,22) but also that of Ti/ Fe(001) of this study, 2.59 eV. Instead, the energy barrier of Ti atom into Al(001) substrate was exclusively higher than other systems.…”

Section: Molecular Dynamicsmentioning

confidence: 99%

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Atomic-Scale Investigation on the Ti/Fe(001) Interface Structure: Molecular Dynamics Simulations and Ab initio Calculations

Choi

Yoon

Chung

2011

Jpn. J. Appl. Phys.

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We proposed a method to characterize the effect of micrometer-scale walls on the motion of microtubules propelled by dynein, a motor protein.The walls were made of resist polymers, such as OEBR1000, SAL601, and PMGI, using e-beam lithography. The pattern of the walls was designed to make microtubules collide with the wall perpendicularly and the number of microtubules crossing over the wall was counted from sequential images obtained with a fluorescence microscope. It was found that the wall, which was higher than approximately 800 nm, stops microtubules from crossing over the wall. The wall made of OEBR1000 prevents microtubules from crossing it more effectively than that made of SAL601 and the overhang is also useful for guiding the microtubule motion. #

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Section: Molecular Dynamicsmentioning

confidence: 97%

Section: Molecular Dynamicsmentioning

confidence: 99%

Atomic-Scale Investigation on the Ti/Fe(001) Interface Structure: Molecular Dynamics Simulations and Ab initio Calculations

Choi

Yoon

Chung

2011

Jpn. J. Appl. Phys.

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“…The B2 to equilibrium L1 0 phase transformation during the c/a relaxation is also captured by this potential (refer Zope and Mishin [25] for further details). The potential has been used extensively for various MD studies including the size effect of Ti single crystal [26] and polycrystalline Al nanowire [27]; shear deformation of Ti3Al [28], γ-TiAl [29], and TiAl [30], and TiAl/Ti3Al [31]; alloying of Al coated Ti nanoparticle [32]; void growth in γ-TiAl [33]; screw dislocations in γ-TiAl [34]; nanoindentation in γ-TiAl [35]; interface study of Ti/Al [36]; phase transformation in Ti-Al [37]; and liquid phase of Ti-Al [38].…”

Section: Inter-atomic Potential Detailsmentioning

confidence: 99%

Atomistic modeling of strain-controlled cyclic loading in TiAl crystalline nanowire

Sutrakar

2014

J. Phys.: Condens. Matter

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In this paper, atomistic modeling of L10-TiAl nanowire has been performed utilizing the Embedded Atom Method (EAM) potential under strain-controlled cyclic loading. A nanowire oriented along the <100> axis with a cross-sectional dimension (D) of ~80 Å with a Length-to-width (L/D) ratio of 10.0 has been considered. Strain-controlled cyclic loading at room temperature has been performed by oscillating the nanowire length dimension sinusoidal with a specific amplitude and period. Tension-compression cyclic loading was employed with zero mean strain. Cyclic loading with percentage strains (%ε) of one to five percent have been considered. It has been observed that the cyclic stress in the nanowire continues to fluctuate during the initial loading cycles. However, once the nanowire becomes stable, a smooth variation of stresses with varying strain has been observed. The cause of initial fluctuations in the nanowire has been studied by varying (a) the amount of load (strain) applied, (b) the nanowire structure during cyclic loading, and (c) the rate at which the load has been applied. It has been identified that the rate of loading could be used for controlling the initial fluctuations of nanowire. Finally, a method for the calculation of cyclic stress versus cyclic strain for nanowires has been proposed. A cyclic stress versus cyclic strain curve has been plotted for a given L/D = 10 and a period of 10 ps. Results show that the TiAl nanowire is having 3/2 times higher stiffness in tension as compared to compression at a given strain under cyclic loading.

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Effect of cutting parameters on the depth of subsurface deformed layers of single γ-TiAl alloy during nano-cutting process

Sun

Xie

et al. 2022

Appl. Phys. A

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Atomic-Scale Investigation of the Ti/Al(001) Interface: A Molecular Dynamics Simulation

Cited by 4 publications

References 14 publications

Atomic-Scale Investigation on the Ti/Fe(001) Interface Structure: Molecular Dynamics Simulations and Ab initio Calculations

Atomic-Scale Investigation on the Ti/Fe(001) Interface Structure: Molecular Dynamics Simulations and Ab initio Calculations

Atomistic modeling of strain-controlled cyclic loading in TiAl crystalline nanowire

Effect of cutting parameters on the depth of subsurface deformed layers of single γ-TiAl alloy during nano-cutting process

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