scholarly journals Directional Bonding in Decaniobate Inorganic Frameworks

2020 ◽  
Vol 133 (2) ◽  
pp. 967-973
Author(s):  
Nicolas P. Martin ◽  
May Nyman
Keyword(s):  
Directional Bonding

scholarly journals Correction to “Building Block and Directional Bonding Approaches for the Synthesis of {DyMn4}n (n = 2, 3) Metallacrown Assemblies”

2020 ◽  
Vol 20 (6) ◽  
pp. 4200-4200
Author(s):  
Jin Wang ◽  
Guang Lu ◽  
Yang Liu ◽  
Si-Guo Wu ◽  
Guo-Zhang Huang ◽  
...  
Keyword(s):  
Building Block ◽  
Directional Bonding

Building Block and Directional Bonding Approaches for the Synthesis of {DyMn4}n (n = 2, 3) Metallacrown Assemblies

2019 ◽  
Vol 19 (3) ◽  
pp. 1896-1902 ◽  
Author(s):  
Jin Wang ◽  
Guang Lu ◽  
Yang Liu ◽  
Si-Guo Wu ◽  
Guo-Zhang Huang ◽  
...  
Keyword(s):  
Building Block ◽  
Directional Bonding

scholarly journals How to design an icosahedral quasicrystal through directional bonding

Nature ◽  
2021 ◽  
Vol 596 (7872) ◽  
pp. 367-371
Author(s):  
Eva G. Noya ◽  
Chak Kui Wong ◽  
Pablo Llombart ◽  
Jonathan P. K. Doye
Keyword(s):  
Icosahedral Quasicrystal ◽  
Directional Bonding

The directional bonding of [1.1.1]propellane with next generation QTAIM

2019 ◽  
Vol 730 ◽  
pp. 506-512 ◽  
Author(s):  
Xin Bin ◽  
Tianlv Xu ◽  
Steven R. Kirk ◽  
Samantha Jenkins
Keyword(s):  
Next Generation ◽  
Directional Bonding

Simulation of Dislocations in Ordered Ni3Al by Atomic Stiffness Matrix Method

1995 ◽  
Vol 408 ◽  
Author(s):  
Y. E. Hsu ◽  
T. K. Chaki
Keyword(s):  
Stiffness Matrix ◽  
Matrix Method ◽  
Linear Equations ◽  
Antiphase Boundary ◽  
Shockley Partial ◽  
Embedded Atom ◽  
Structure And Motion ◽  
Directional Bonding ◽  
Edge Dislocations ◽  
Applied Stresses

AbstractA simulation of structure and motion of edge dislocations in ordered Ni3Al was performed by atomic stiffness matrix method. In this method the equilibrium positions of the atoms were obtained by solving a set of linear equations formed by a stiffness matrix, whose terms consisted of derivatives of the interaction potential of EAM (embedded atom method) type. The superpartial dislocations, separated by an antiphase boundary (APB) on (111), dissociated into Shockley partials with complex stacking faults (CSF) on (111) plane. The core structure, represented by the Burgers vector density distribution and iso-strain contours, changed under applied stresses as well as upon addition of boron. The separation between the superpartials changed with the addition of B and antisite Ni. As one Shockley partial moved out to the surface. a Shockley partial in the interior moved a large distance to join the lone one near the surface, leaving behind a long CSF strip. The decrease in the width of the APB upon addition of B and antisite Ni has been explained by a reduction of the strength of directional bonding between Ni and Al as well as by the dragging of B atmosphere by the superpartials.

Study of the Mechanical Behavior of BCC Transition Metals Using Bond-Order Potentials

1999 ◽  
Vol 578 ◽  
Author(s):  
M. Mrovec ◽  
V. Vitek ◽  
D. Nguyen-Manh ◽  
D. G. Pettifor ◽  
L. G. Wang ◽  
...  
Keyword(s):  
Transition Metals ◽  
Bond Order ◽  
Tight Binding ◽  
Dislocation Core ◽  
Body Centered Cubic ◽  
Alternative Structures ◽  
The Core ◽  
Deformation Properties ◽  
Directional Bonding ◽  
Bond Order Potentials

AbstractDeformation properties of body-centered-cubic transition metals are controlled by the core structure of screw dislocations and their studies involve extensive computer simulations. In this paper we present the recently constructed bond-order potentials (BOP) that are based on the realspace parametrized tight-binding method. In order to examine the applicability of the potentials we have evaluated the energy differences of alternative structures, investigated several transformation paths leading to large distortions and calculated phonon dispersions. Using these potentials we have calculated γ-surfaces that relate to the dislocation core structures and discuss then the importance of directional bonding in studies of dislocations in transition metals.

Alloying of Cubic Alloys Based on Al3Ti: Phase Instabilities and the Control of Fault Energies

1994 ◽  
Vol 364 ◽  
Author(s):  
David G. Morris ◽  
Reto Lerf ◽  
Mireille Leboeuf
Keyword(s):  
Single Phase ◽  
Phase Region ◽  
Cluster Method ◽  
Secondary Phases ◽  
The Matrix ◽  
Second Phases ◽  
Directional Bonding ◽  
Phase Instabilities ◽  
Al3ti Phase ◽  
Structural Instabilities

AbstractAlloys based on Al3Ti with the ordered L12 structure show slight ductility when the Ti content is near 25% and about 8% of Mn or Cr is present as ternary addition. Such materials are relatively soft due to the easy movement of APB-dissociated superdislocations but remain almost completely brittle. While the precise reasons for such brittleness are not clear, it seems reasonable to consider that alloying to lower fault energies may soften the material and enhance ductility. In the present study, new alloys are selected on the basis of electronic structure calculations using the discrete variational cluster method, and the ordered state, mechanical behaviour, and dislocation and fault characteristics examined.The alloys examined were based on the Al-26%Ti-8%Mn composition, with lower Ti and Mn contents, in an attempt to maintain a single-phase matrix and weaker, less-directional bonding and lower fault energies. In addition, for some alloys, Al was partially substituted by Mg.The single-phase region of the L12 Al-Ti-Mn phase is very small and second phases such as DO22 and complex AlxMn can appear which lead to hardening and strain ageing, much as Al2Ti does in more Ti-rich alloys. Mg substitution is limited to a few percent before a Mg-rich phase appears and the alloys examined are complex mixtures of this, the L12 phase, and γTiAl. The dislocation structures observed after deformation are examined to determine fault energies, and it is shown that these values can be rationalised in terms of the structural instabilities of the matrix phases and the secondary phases produced.

scholarly journals Porosity and polymorphism as a sign of directional bonding in light hydrides

2010 ◽  
Vol 66 (a1) ◽  
pp. s88-s88
Author(s):  
Yaroslav Filinchuk ◽  
Bo Richter ◽  
Dorthe Ravnsbæk ◽  
Torben R. Jensen ◽  
Dmitry Chernyshov ◽  
...  
Keyword(s):  
Directional Bonding
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