Molecular dynamics simulations of the interactions between screw dislocations and self-interstitial clusters in body-centered cubic Fe

AbstractMetallic nanoplates have attracted widespread interests owing to their functional versatility, which relies heavily on their morphologies. In this study, the shape stability of several metallic nanoplates with body-centered-cubic (bcc) lattices is investigated by employing molecular dynamics simulations. It is found that the nanoplate with (110) surface planes is the most stable compared to the ones with (111) and (001) surfaces, and their shapes evolve with different patterns as the temperature increases. The formation of differently orientated facets is observed in the (001) nanoplates, which leads to the accumulation of shear stress and thus results in the subsequent formation of saddle shape. The associated shape evolution is quantitatively characterized. Further simulations suggest that the shape stability could be tuned by facet orientations, nanoplate sizes (including diameter and thickness), and components.

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Nanowires with dislocations for ultralow lattice thermal conductivity

Physical Chemistry Chemical Physics ◽

10.1039/c6cp00630b ◽

2016 ◽

Vol 18 (15) ◽

pp. 9888-9892 ◽

Cited By ~ 11

Author(s):

Jihong Al-Ghalith ◽

Yuxiang Ni ◽

Traian Dumitrică

Keyword(s):

Thermal Conductivity ◽

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Thermoelectric Materials ◽

Lattice Thermal Conductivity ◽

Screw Dislocations ◽

Dynamics Simulations

Molecular dynamics simulations predict that screw dislocations lower the thermal conductivity of thermoelectric materials.

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Deformation twins in nanocrystalline body-centered cubic Mo as predicted by molecular dynamics simulations

Acta Materialia ◽

10.1016/j.actamat.2012.08.029 ◽

2012 ◽

Vol 60 (18) ◽

pp. 6421-6428 ◽

Cited By ~ 20

Author(s):

Yongfeng Zhang ◽

Paul C. Millett ◽

Michael Tonks ◽

S.B. Biner

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Body Centered Cubic ◽

Deformation Twins ◽

Dynamics Simulations

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Deformation mechanisms and slip-twin interactions in nanotwinned body-centered cubic iron by molecular dynamics simulations

Computational Materials Science ◽

10.1016/j.commatsci.2018.01.054 ◽

2018 ◽

Vol 147 ◽

pp. 34-48 ◽

Cited By ~ 4

Author(s):

Xing Zhao ◽

Cheng Lu ◽

Anh Kiet Tieu ◽

Lihua Zhan ◽

Linqing Pei ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Deformation Mechanisms ◽

Body Centered Cubic ◽

Dynamics Simulations

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Mechanisms of martensitic phase transformations in body-centered cubic structural metals and alloys: Molecular dynamics simulations

Acta Materialia ◽

10.1016/j.actamat.2007.08.018 ◽

2007 ◽

Vol 55 (19) ◽

pp. 6634-6641 ◽

Cited By ~ 22

Author(s):

Ya-Fang Guo ◽

Yue-Sheng Wang ◽

Dong-Liang Zhao ◽

Wen-Ping Wu

Keyword(s):

Molecular Dynamics ◽

Phase Transformations ◽

Molecular Dynamics Simulations ◽

Metals And Alloys ◽

Martensitic Phase ◽

Body Centered Cubic ◽

Structural Metals ◽

Martensitic Phase Transformations ◽

Dynamics Simulations

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Structure and Phase Transition Features of Monoclinic and Tetragonal Phases in U–Mo Alloys

Crystals ◽

10.3390/cryst10060515 ◽

2020 ◽

Vol 10 (6) ◽

pp. 515

Author(s):

Lada Kolotova ◽

Ilia Gordeev

Keyword(s):

Phase Transition ◽

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Structural Properties ◽

Lattice Constant ◽

Central Atom ◽

Body Centered Cubic ◽

Α Phase ◽

Dynamics Simulations ◽

Molybdenum Concentration

Using molecular dynamics simulations, we studied the structural properties of orthorhombic, monoclinic, and body-centered tetragonal (bct) phases of U–Mo alloys. A sequence of shear transformations between metastable phases takes place upon doping of uranium with molybdenum from pure α -U: orthorhombic α ′ → monoclinic α ″ → bct γ 0 → body-centered cubic (bcc) with doubled lattice constant γ s → bcc γ . The effects of alloy content on the structure of these phases have been investigated. It has been shown that increase in molybdenum concentration leads to an increase in the monoclinic angle and is more similar to the γ 0 -phase. In turn, tetragonal distortion of the γ 0 -phase lattice with displacement of a central atom in the basic cell along the <001> direction makes it more like the α ″ -phase. Both of these effects reduce the necessary shift in atomic positions for the α ″ → γ 0 -phase transition.

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