The Influence of Lattice Misfit on the Atomic Structures and Defect Energetics of Face Centered Cubic–Body Centered Cubic Interfaces

2012 ◽  
Vol 134 (2) ◽  
Author(s):  
X.-Y. Liu ◽  
R. G. Hoagland ◽  
M. J. Demkowicz ◽  
M. Nastasi ◽  
A. Misra
Keyword(s):  
Defect Formation ◽  
Lattice Misfit ◽  
Sink Strength ◽  
Interatomic Potentials ◽  
Face Centered Cubic ◽  
Atomic Structures ◽  
Atomistic Models ◽  
Face Centered ◽  
Formation Energies ◽  
Orientation Defect

Using “tunable” interatomic potentials, the lattice misfits for a fcc–bcc metal system have been varied in atomistic models, while keeping other properties essentially unchanged. The procedure and the fitting results of such tunable interatomic potentials for fcc–bcc systems are presented. Varying lattice misfits were found to significantly alter the atomic structure of fcc–bcc interfaces in Kurdjumov–Sachs crystallographic orientation. Defect formation energies at the interfaces were calculated. For vacancies, in general, high numbers of low energy sites are associated with high dislocation junction densities. For interstitials, the formation energies are all substantially below the bulk value, regardless of lattice misfits. These results are relevant to understanding the sink strength of interfaces with different atomic structures.

Atomic structures of twin boundaries in CoO

2021 ◽  
Author(s):  
Wandong Xing ◽  
Yang Zhang ◽  
Jizhe Cui ◽  
Shiyou Liang ◽  
Fanyan Meng ◽  
...  
Keyword(s):  
Rock Salt ◽  
Face Centered Cubic ◽  
Twin Boundaries ◽  
Fcc Metals ◽  
Atomic Structures ◽  
Twinning Plane ◽  
Face Centered ◽  
Fcc Structure

The twinning plane of crystals with face-centered-cubic (FCC) structure is usually the (111) plane, as found in FCC metals and oxides with FCC sublattice of oxygen, like rock-salt-type NiO and...

Embedded atom calculations of unstable stacking fault energies and surface energies in intermetallics

1997 ◽  
Vol 12 (1) ◽  
pp. 93-99 ◽  
Author(s):  
D. Farkas ◽  
S. J. Zhou ◽  
C. Vailhé ◽  
B. Mutasa ◽  
J. Panova
Keyword(s):  
Antiphase Boundary ◽  
Stacking Fault ◽  
Interatomic Potentials ◽  
Face Centered Cubic ◽  
Surface Energies ◽  
Embedded Atom ◽  
Fcc Lattice ◽  
The Face ◽  
Face Centered ◽  
Stacking Fault Energies

We performed embedded atom method calculations of surface energies and unstable stacking fault energies for a series of intermetallics for which interatomic potentials of the embedded atom type have recently been developed. These results were analyzed and applied to the prediction of relative ductility of these materials using the various current theories. Series of alloys with the B2 ordered structure were studied, and the results were compared to those in pure body-centered cubic (bcc) Fe. Ordered compounds with L12 and L10 structures based on the face-centered cubic (fcc) lattice were also studied. It was found that there is a correlation between the values of the antiphase boundary (APB) energies in B2 alloys and their unstable stacking fault energies. Materials with higher APB energies tend to have higher unstable stacking fault energies, leading to an increased tendency to brittle fracture.

Atomic structures and migration mechanisms of interphase boundaries during body- to face-centered cubic phase transformations

2019 ◽  
Vol 52 (5) ◽  
pp. 1176-1188 ◽  
Author(s):  
Yunhao Huang ◽  
Jincheng Wang ◽  
Zhijun Wang ◽  
Junjie Li
Keyword(s):  
Phase Transformations ◽  
Interphase Boundary ◽  
Cubic Phase ◽  
Face Centered Cubic ◽  
Orientation Relationships ◽  
Atomic Structures ◽  
Interphase Boundaries ◽  
Face Centered ◽  
And Migration ◽  
Kinetics Of

Atomic structures and migration mechanisms of interphase boundaries have been of scientific interest for many years owing to their significance in the field of phase transformations. Though the interphase boundary structures can be deduced from crystallographic investigations, the detailed atomic structures and migration mechanisms of interphase boundaries during phase transformations are still poorly understood. In this study, a systematic study on atomic structures and migration mechanisms of interphase boundaries in a body-centered cubic (b.c.c.) to face-centered cubic (f.c.c.) massive transformation was carried out using the phase-field crystal model. Simulation results show that the f.c.c./b.c.c. interphase boundaries can be classified into faceted interphase boundaries and side surfaces. The faceted interphase boundaries are semi-coherent with a group of dislocations, leading to a ledge migration mechanism, while the side surfaces are incoherent and thus migrate in a continuous way. After a careful analysis of the simulated migration process of interphase boundaries at atomic scales, a detailed description of the ledge mechanism based on the motion and nucleation of interphase boundary dislocations is presented. The ledge-forming process is accompanied by the nucleation of new heterogeneous dislocations and motions of original dislocations, and thus the barrier of ledge formation comes from the hindrance of these two dislocation behaviors. Once the ledge is formed, the original dislocations continue to advance until the ledge height reaches 1/|Δg|, where Δg represents the difference in reciprocal lattice vectors between two phases. The new heterogeneous dislocation moves along the radial direction of the interphase boundary, resulting in ledge extension. The interface dislocation behaviors greatly affect the migration of the interphase boundary, leading to different migration kinetics of faceted interphase boundaries under the Kurdjumov–Sachs and the Nishiyama–Wasserman orientation relationships. This study revealed the mechanisms and kinetics of complex structure transition during a b.c.c.–f.c.c. massive phase transformation and can shed some light on the process of solid phase transformations.

scholarly journals Hydrogen Solubility in Pd3Ag Phases from First-Principles Calculation

Metals ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 121 ◽  
Author(s):  
Liang Chen ◽  
Qian Wang ◽  
Wugui Jiang ◽  
Haoran Gong
Keyword(s):  
First Principles ◽  
Defect Formation ◽  
First Principles Calculation ◽  
Hydrogen Solubility ◽  
Present Calculation ◽  
Face Centered Cubic ◽  
Fundamental Properties ◽  
Formation Enthalpies ◽  
Potential Applications ◽  
Face Centered

First-principles calculation was used to systematically investigate hydrogen solubility in Pd3Ag phases. It was found that the solubility of hydrogen in Pd3Ag phases was much greater than in face-centered cubic (FCC) Pd, suggesting that Ag atoms enhanced hydrogen solubility with respect to FCC Pd. In addition, the present calculation also revealed that the anti-site defect formation enthalpies of Pd3Ag were close to zero, and the values of vacancy were positive and large, which indicated that Pd3Ag distributed compactly. In the process of hydrogen separation, anti-site defects decreased the hydrogen solubility in the Pd3Ag phases, i.e., the ordered Pd3Ag phases bestowed excellent properties of H selectivity. The results presented not only explore the fundamental properties of Pd3Ag phases and their various potential applications, but also agree with experimental observations reported in the literature.

Novel Structures and Properties of Ni Nanowires

2013 ◽  
Vol 779-780 ◽  
pp. 239-242
Author(s):  
Fan Wang ◽  
Xing Yu Zhao ◽  
Lei Cui
Keyword(s):  
Helical Structure ◽  
Stable Form ◽  
Face Centered Cubic ◽  
Defect Structures ◽  
Atomic Structures ◽  
Structures And Properties ◽  
Angular Correlation Function ◽  
Face Centered ◽  
Novel Structures ◽  
Annealing Method

Atomic structures and properties of Ni nanowires are studied by using the generalized simulated annealing method with SuttonChen potential. Amorphous-like, helical, face-centered cubic and defect structures are found for different wire lengths. And from the analyses of the binding energy and angular correlation function (ACF), it is found that the helical structure of the Ni nanowires is the most stable form. With the compression and extension, the nanowires could transform from fcc [11 structure to fcc [110] one.

GBgeom: a computer program for visualizing texture parameters and simulating grain boundary structures in cubic crystals

2013 ◽  
Vol 46 (4) ◽  
pp. 1221-1224 ◽  
Author(s):  
Thangaraj Karthikeyan ◽  
Saibaba Saroja
Keyword(s):  
Grain Boundary ◽  
Face Centered Cubic ◽  
Ordered Structures ◽  
Crystalline Materials ◽  
C Language ◽  
Cubic Crystals ◽  
Atomic Structures ◽  
Texture Parameters ◽  
Intuitive User Interface ◽  
Face Centered

GBgeom is a computer graphics program developed for unraveling the relations between different texture parameters and for simulating the basic unrelaxed atomic structures at grain boundary planes in body- and face-centered cubic crystalline materials. It could be a useful tool to materials researchers for interpreting texture data and for deciphering the possible ordered structures at grain boundaries. The software has been developed using the Visual C++ language, and OpenGL routines have been used for rendering various outputs and implementing an intuitive user interface.

Mechanisms of Cu Columns Growth

2004 ◽  
Vol 849 ◽  
Author(s):  
Jian Wang ◽  
Hanchen Huang
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Barriers ◽  
Face Centered Cubic ◽  
Sputtering Deposition ◽  
Cubic Metals ◽  
Face Centered ◽  
Dynamics Simulations ◽  
Zigzag Shape ◽  
Formation Energies

ABSTRACTThe Cu <111> columns, which are formed during magnetron sputtering deposition, are faceted on the top and zigzag on sides. Our numerical results of large facet-facet diffusion barriers offer an explanation of the facet dimension. Based on the stacking fault formation energies of various face-centered-cubic metals, we suggest that the zigzag shape of Cu <111> columns is a result of deposition twins. Our molecular dynamics simulations indeed confirm this suggestion. Further, the dynamics simulations reveal the transient role of {100} facets, which facilitate the formation of {111} facets and disappear afterwards.

scholarly journals Defect formation during synthesis and welding of silver nanowires for solar cell applications

10.30544/452 ◽  
2020 ◽  
Vol 25 (04) ◽  
pp. 287-299
Author(s):  
Vuk Radmilovic ◽  
Velimir R. Radmilović
Keyword(s):  
Defect Formation ◽  
Silver Nanowires ◽  
Stacking Faults ◽  
Structural Defects ◽  
Face Centered Cubic ◽  
Growth Morphology ◽  
Morphology Development ◽  
Face Centered ◽  
Post Synthesis ◽  
Stacking Fault Energies

Structural defects such as stacking faults and twins, observed in many face-centered cubic (FCC) structured metals and alloys with low stacking fault energies, in general, play an important role in microstructure evolution, and in particular, in nucleation and crystal growth, morphology development, and phase transformations during synthesis as well as post-synthesis processes.

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