Atom-based bond-order potentials for modelling mechanical properties of metals

2007 ◽  
Vol 52 (2-3) ◽  
pp. 154-195 ◽  
Author(s):  
M AOKI ◽  
D NGUYENMANH ◽  
D PETTIFOR ◽  
V VITEK
Keyword(s):  
Mechanical Properties ◽  
Bond Order ◽  
Bond Order Potentials

scholarly journals DFT Study of Electronic Structure and Optical Properties of Kaolinite, Muscovite, and Montmorillonite

Crystals ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 618
Author(s):  
Layla Shafei ◽  
Puja Adhikari ◽  
Wai-Yim Ching
Keyword(s):  
Mechanical Properties ◽  
Optical Properties ◽  
Electronic Structure ◽  
Hydrogen Bonds ◽  
Clay Minerals ◽  
Clay Mineral ◽  
Bond Order ◽  
Deep Understanding ◽  
Pharmaceutical Applications ◽  
Structure Properties

Clay mineral materials have attracted attention due to their many properties and applications. The applications of clay minerals are closely linked to their structure and composition. In this paper, we studied the electronic structure properties of kaolinite, muscovite, and montmorillonite crystals, which are classified as clay minerals, by using DFT-based ab initio packages VASP and the OLCAO. The aim of this work is to have a deep understanding of clay mineral materials, including electronic structure, bond strength, mechanical properties, and optical properties. It is worth mentioning that understanding these properties may help continually result in new and innovative clay products in several applications, such as in pharmaceutical applications using kaolinite for their potential in cancer treatment, muscovite used as insulators in electrical appliances, and engineering applications that use montmorillonite as a sealant. In addition, our results show that the role played by hydrogen bonds in O-H bonds has an impact on the hydration in these crystals. Based on calculated total bond order density, it is concluded that kaolinite is slightly more cohesive than montmorillonite, which is consistent with the calculated mechanical properties.

scholarly journals Bond-order potentials: bridging the electronic to atomistic modelling hierarchies

2002 ◽  
Vol 23 (1-4) ◽  
pp. 33-37 ◽  
Author(s):  
D.G. Pettifor ◽  
I.I. Oleinik ◽  
D. Nguyen-Manh ◽  
V. Vitek
Keyword(s):  
Bond Order ◽  
Atomistic Modelling ◽  
Bond Order Potentials

Bond-order potentials: derivation and parameterization for refractory elements

2015 ◽  
Vol 23 (7) ◽  
pp. 074004 ◽  
Author(s):  
Ralf Drautz ◽  
Thomas Hammerschmidt ◽  
Miroslav Čák ◽  
D G Pettifor
Keyword(s):  
Bond Order ◽  
Refractory Elements ◽  
Bond Order Potentials

scholarly journals Environmentally dependent bond-order potentials: New developments and applications

2003 ◽  
Vol 26 (1) ◽  
pp. 43-51 ◽  
Author(s):  
D. Nguyen-Manh ◽  
D. G. Pettifor ◽  
D. J. H. Cockayne ◽  
M. Mrovec ◽  
S. Znam ◽  
...  
Keyword(s):  
Bond Order ◽  
New Developments ◽  
Bond Order Potentials

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.

Analytic bond-order potentials for the bcc refractory metals Nb, Ta, Mo and W

2014 ◽  
Vol 26 (19) ◽  
pp. 195501 ◽  
Author(s):  
M Čák ◽  
T Hammerschmidt ◽  
J Rogal ◽  
V Vitek ◽  
R Drautz
Keyword(s):  
Bond Order ◽  
Refractory Metals ◽  
Bond Order Potentials

Eigensolutions for one-dimensional cuts of bond order potentials

1997 ◽  
Vol 267 (5-6) ◽  
pp. 403-410 ◽  
Author(s):  
Antonio Laganà ◽  
Paolo Spatola ◽  
Guillermo Ochoa de Aspuru ◽  
Gianni Ferraro ◽  
Osvaldo Gervasi
Keyword(s):  
Bond Order ◽  
One Dimensional ◽  
Bond Order Potentials

Bond-order potentials with split-charge equilibration: Application to C-, H-, and O-containing systems

2012 ◽  
Vol 136 (16) ◽  
pp. 164701 ◽  
Author(s):  
M. Todd Knippenberg ◽  
Paul T. Mikulski ◽  
Kathleen E. Ryan ◽  
Steven J. Stuart ◽  
Guangtu Gao ◽  
...  
Keyword(s):  
Bond Order ◽  
Charge Equilibration ◽  
Bond Order Potentials

Optimized parallel simulations of analytic bond-order potentials on hybrid shared/distributed memory with MPI and OpenMP

2017 ◽  
Vol 33 (2) ◽  
pp. 227-241 ◽  
Author(s):  
Carlos Teijeiro ◽  
Thomas Hammerschmidt ◽  
Ralf Drautz ◽  
Godehard Sutmann
Keyword(s):  
Message Passing ◽  
Bond Order ◽  
Message Passing Interface ◽  
Parallel Implementation ◽  
Computational Cost ◽  
Parallel Simulations ◽  
Decomposition Scheme ◽  
Significant Performance ◽  
Restricted Volume ◽  
Bond Order Potentials

Analytic bond-order potentials (BOPs) allow to obtain a highly accurate description of interatomic interactions at a reasonable computational cost. However, for simulations with very large systems, the high memory demands require the use of a parallel implementation, which at the same time also optimizes the use of computational resources. The calculations of analytic BOPs are performed for a restricted volume around every atom and therefore have shown to be well suited for a message passing interface (MPI)-based parallelization based on a domain decomposition scheme, in which one process manages one big domain using the entire memory of a compute node. On the basis of this approach, the present work focuses on the analysis and enhancement of its performance on shared memory by using OpenMP threads on each MPI process, in order to use many cores per node to speed up computations and minimize memory bottlenecks. Different algorithms are described and their corresponding performance results are presented, showing significant performance gains for highly parallel systems with hybrid MPI/OpenMP simulations up to several thousands of threads.

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