Ab initio Simulation of Dissolution Energy and Bond Energy of Hydrogen with 3sp, 3d, and 4d Impurities in bcc Iron

2021 ◽  
Author(s):  
M. S. Rakitin ◽  
A. A. Mirzoev
Keyword(s):  
Ab Initio ◽  
Bond Energy ◽  
Ab Initio Simulation ◽  
Bcc Iron

An Ab Initio Study of the Energies of Coherent Interfaces Formed between bcc Iron and Carbides or Nitrides of Transition Metals

2007 ◽  
Vol 124-126 ◽  
pp. 1625-1628 ◽  
Author(s):  
Woo Sang Jung ◽  
Soon Hyo Chung ◽  
Heon Phil Ha ◽  
Ji Young Byun
Keyword(s):  
Ab Initio ◽  
Bond Energy ◽  
Nearest Neighbor ◽  
Interface Energy ◽  
Lattice Plane ◽  
Ab Initio Study ◽  
Bond Energies ◽  
Bcc Iron ◽  
Before And After ◽  
Coherent Interfaces

An ab initio study was carried out on interface energies at coherent interfaces between bcc Fe and MXs (NaCl structure, M = Ti, Zr, Hf, V, Nb, Ta, X=C, N). The interface energies have positive values for carbides and nitrides of group IVB metals (Ti, Zr, Hf), while they have negative values for carbides and nitrides of group VB metals (V, Nb, Ta). Influence of bond energy was estimated using the discrete lattice plane/nearest neighbor broken bond (DLP/NNBB) model. It was found that the dependence of interface energy on the type of carbides and nitrides was closely related to changes of the bond energies between Fe, M and X(=C, N) atoms before and after formation of the interfaces Fe/MX.

AB INITIO SIMULATION OF SILICON INFLUENCE ON Fe3C CARBIDE FORMATION IN BCC-IRON

2018 ◽  
Vol 10 (4) ◽  
pp. 78-87 ◽  
Author(s):  
A.V. Verkhovykh ◽  
◽  
A.A. Mirzoev ◽  
D.A. Mirzaev ◽  
◽  
...  
Keyword(s):  
Ab Initio ◽  
Carbide Formation ◽  
Ab Initio Simulation ◽  
Bcc Iron

Ab initio simulation of permanent densification in silica glass

2017 ◽  
Vol 96 (5) ◽  
Author(s):  
Emina Ryuo ◽  
Daisuke Wakabayashi ◽  
Akihide Koura ◽  
Fuyuki Shimojo
Keyword(s):  
Ab Initio ◽  
Silica Glass ◽  
Ab Initio Simulation ◽  
Permanent Densification

A numerically efficient approach to the modelling of double-Qdot channels

2013 ◽  
Vol 2 (1) ◽  
Author(s):  
A. Shamloo ◽  
A.P. Sowa
Keyword(s):  
Quantum Dots ◽  
Quantum Computing ◽  
Ab Initio ◽  
Quantum System ◽  
Electronic Properties ◽  
Density Of States ◽  
Potential Application ◽  
Ab Initio Simulation ◽  
Efficient Approach ◽  
Essential Properties

AbstractWe consider the electronic properties of a system consisting of two quantum dots in physical proximity, which we will refer to as the double-Qdot. Double-Qdots are attractive in light of their potential application to spin-based quantum computing and other electronic applications, e.g. as specialized sensors. Our main goal is to derive the essential properties of the double-Qdot from a model that is rigorous yet numerically tractable, and largely circumvents the complexities of an ab initio simulation. To this end we propose a novel Hamiltonian that captures the dynamics of a bi-partite quantum system, wherein the interaction is described via a Wiener-Hopf type operator. We subsequently describe the density of states function and derive the electronic properties of the underlying system. The analysis seems to capture a plethora of electronic profiles, and reveals the versatility of the proposed framework for double-Qdot channel modelling.

Understanding the Nature of Water Bound to Solid Acid Surfaces. Ab Initio Simulation on HSAPO-34

1998 ◽  
Vol 120 (33) ◽  
pp. 8512-8516 ◽  
Author(s):  
Volker Termath ◽  
Frank Haase ◽  
Joachim Sauer ◽  
Jürg Hutter ◽  
Michele Parrinello
Keyword(s):  
Ab Initio ◽  
Solid Acid ◽  
Ab Initio Simulation
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