| |
Records |
Links |
|
Author |
Hassani, N.; Yagmurcukardes, M.; Peeters, F.M.; Neek-Amal, M. |
|
| |
Title |
Chlorinated phosphorene for energy application |
Type |
A1 Journal article |
| |
Year  |
2024 |
Publication |
Computational materials science |
Abbreviated Journal |
|
|
| |
Volume |
231 |
Issue |
|
Pages |
112625-112628 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
The influence of decoration with impurities and the composition dependent band gap in 2D materials has been the subject of debate for a long time. Here, by using Density Functional Theory (DFT) calculations, we systematically disclose physical properties of chlorinated phosphorene having the stoichiometry of PmCln. By analyzing the adsorption energy, charge density, migration energy barrier, structural, vibrational, and electronic properties of chlorinated phosphorene, we found that (I) the Cl-P bonds are strong with binding energy Eb =-1.61 eV, decreases with increasing n. (II) Cl atoms on phosphorene have anionic feature, (III) the migration path of Cl on phosphorene is anisotropic with an energy barrier of 0.38 eV, (IV) the phonon band dispersion reveal that chlorinated phosphorenes are stable when r <= 0.25 where r = m/n, (V) chlorinated phosphorenes is found to be a photonic crystal in the frequency range of 280 cm-1 to 325 cm-1, (VI) electronic band structure of chlorinated phosphorenes exhibits quasi-flat bands emerging around the Fermi level with widths in the range of 22 meV to 580 meV, and (VII) Cl adsorption causes a semiconducting to metallic/semi-metallic transition which makes it suitable for application as an electroactive material. To elucidate this application, we investigated the change in binding energy (Eb), specific capacity, and open-circuit voltage as a function of the density of adsorbed Cl. The theoretical storage capacity of the chlorinated phosphorene is found to be 168.19 mA h g-1with a large average voltage (similar to 2.08 V) which is ideal number as a cathode in chloride-ion batteries. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
001110003400001 |
Publication Date |
2023-11-04 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0927-0256 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ admin @ c:irua:202125 |
Serial |
9008 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Fukuhara, S.; Bal, K.M.; Neyts, E.C.; Shibuta, Y. |
|
| |
Title |
Accelerated molecular dynamics simulation of large systems with parallel collective variable-driven hyperdynamics |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Computational Materials Science |
Abbreviated Journal |
Comp Mater Sci |
|
| |
Volume |
177 |
Issue |
|
Pages |
109581 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
The limitation in time and length scale is a major issue of molecular dynamics (MD) simulation. Although several methods have been developed to extend the MD time scale, their performance usually deteriorates with increasing system size. Therefore, an acceleration method which is applicable to large systems is required to bridge the gap between the MD simulations and target phenomena. In this study, an accelerated MD method for large system is developed based on the collective variable-driven hyperdynamics (CVHD) method [K.M. Bal and E.C. Neyts, 2015]. The key idea is to run CVHD in parallel with rate control and accelerate multiple possible events simultaneously. Using this novel method, carbon diffusion in bcc-iron bicrystal with grain boundary is examined as an application for practical materials. Carbon atoms reaching at the grain boundary are trapped whereas carbon atoms in the bulk region diffuse randomly, and both dynamic regimes can be simultaneously accelerated with the parallel CVHD technique. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000519576300001 |
Publication Date |
2020-02-08 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0927-0256 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.3 |
Times cited |
|
Open Access |
|
|
| |
Notes |
JSPS, J22727 ; Japan Society for the Promotion of Science; This work was supported by Grant-in-Aid for Scientific Research (B) (No.19H02415) and Grant-in-Aid for JSPS Research Fellow (No.18J22727) from Japan Society for the Promotion of Science (JSPS), Japan. S.F. was supported by JSPS through the Program for Leading Graduate Schools (MERIT). Data availability The data required to reproduce these findings are available from the corresponding authors upon reasonable request. |
Approved |
Most recent IF: 3.3; 2020 IF: 2.292 |
|
| |
Call Number |
PLASMANT @ plasmant @c:irua:166773 |
Serial |
6333 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Grubova, I.Y.; Surmeneva, M.A.; Huygh, S.; Surmenev, R.A.; Neyts, E.C. |
|
| |
Title |
Effects of silicon doping on strengthening adhesion at the interface of the hydroxyapatite-titanium biocomposite : a first-principles study |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Computational materials science |
Abbreviated Journal |
Comp Mater Sci |
|
| |
Volume |
159 |
Issue |
159 |
Pages |
228-234 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
In this paper we employ first-principles calculations to investigate the effect of substitutional Si doping in the amorphous calcium-phosphate (a-HAP) structure on the work of adhesion, integral charge transfer, charge density difference and theoretical tensile strengths between an a-HAP coating and amorphous titanium dioxide (a-TiO2) substrate systemically. Our calculations demonstrate that substitution of a P atom by a Si atom in a-HAP (a-Si-HAP) with the creation of OH-vacancies as charge compensation results in a significant increase of the bonding strength of the coating to the substrate. The work of adhesion of the optimized Si-doped interfaces reaches a value of up to -2.52 J m(-2), which is significantly higher than for the stoichiometric a-HAP/a-TiO2. Charge density difference analysis indicates that the dominant interactions at the interface have significant covalent character, and in particular two Ti-O and three Ca-O bonds are formed for a-Si-HAP/a-TiO2 and one Ti-O and three Ca-O bonds for a-HAP/a-TiO2. From the stress-strain curve, the Young's modulus of a-Si-HAP/a-TiO2 is calculated to be about 25% higher than that of the a-HAP/a-TiO2, and the yielding stress is about 2 times greater than that of the undoped model. Our calculations therefore demonstrate that the presence of Si in the a-HAP structure strongly alters not only the bioactivity and resorption rates, but also the mechanical properties of the a-HAP/a-TiO2 interface. The results presented here provide an important theoretical insight into the nature of the chemical bonding at the a-HAP/a-TiO2 interface, and are particularly significant for the practical medical applications of HAP-based biomaterials. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000457856900023 |
Publication Date |
2018-12-18 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0927-0256 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.292 |
Times cited |
1 |
Open Access |
Not_Open_Access |
|
| |
Notes |
|
Approved |
Most recent IF: 2.292 |
|
| |
Call Number |
UA @ admin @ c:irua:157480 |
Serial |
5272 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Gonzalez-Garcia, A.; Lopez-Perez, W.; Rivera-Julio, J.; Peeters, F.M.; Mendoza-Estrada, V.; Gonzalez-Hernandez, R. |
|
| |
Title |
Structural, mechanical and electronic properties of two-dimensional structure of III-arsenide (111) binary compounds: An ab-initio study |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Computational materials science |
Abbreviated Journal |
Comp Mater Sci |
|
| |
Volume |
144 |
Issue |
144 |
Pages |
285-293 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
Structural, mechanical and electronic properties of two-dimensional single-layer hexagonal structures in the (111) crystal plane of IIIAs-ZnS systems (III = B, Ga and In) are studied by first-principles calculations based on density functional theory (DFT). Elastic and phonon dispersion relation display that 2D h-IIIAs systems (III = B, Ga and In) are both mechanical and dynamically stable. Electronic structures analysis show that the semiconducting nature of the 3D-IIIAs compounds is retained by their 2D single layer counterpart. Furthermore, density of states reveals the influence of sigma and pi bonding in the most stable geometry (planar or buckled) for 2D h-IIIAs systems. Calculations of elastic constants show that the Young's modulus, bulk modulus and shear modulus decrease for 2D h-IIIAs binary compounds as we move down on the group of elements of the periodic table. In addition, as the bond length between the neighboring cation-anion atoms increases, the 2D h-IIIAs binary compounds display less stiffness and more plasticity. Our findings can be used to understand the contribution of the r and p bonding in the most stable geometry (planar or buckled) for 2D h-IIIAs systems. Structural and electronic properties of h-IIIAs systems as a function of the number of layers have been also studied. It is shown that h-BAs keeps its planar geometry while both h-GAs and h-InAs retained their buckled ones obtained by their single layers. Bilayer h-IIIAs present the same bandgap nature of their counterpart in 3D. As the number of layers increase from 2 to 4, the bandgap width for layered h-IIIAs decreases until they become semimetal or metal. Interestingly, these results are different to those found for layered h-GaN. The results presented in this study for single and few-layer h-IIIAs structures could give some physical insights for further theoretical and experimental studies of 2D h-IIIV-like systems. (C) 2017 Elsevier B.V. All rights reserved. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000424902300036 |
Publication Date |
2017-12-29 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0927-0256 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.292 |
Times cited |
3 |
Open Access |
|
|
| |
Notes |
; This work has been carried out by the financial support of Universidad del Norte and Colciencias (Administrative Department of Science, Technology and Research of Colombia) under Convocatoria 712 – Convocatoria para proyectos de investigacion en Ciencias Basicas, ano 2015, Cod: 121571250192, Contrato 110-216. ; |
Approved |
Most recent IF: 2.292 |
|
| |
Call Number |
UA @ lucian @ c:irua:149897UA @ admin @ c:irua:149897 |
Serial |
4949 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Mobaraki, A.; Kandemir, A.; Yapicioglu, H.; Gulseren, O.; Sevik, C. |
|
| |
Title |
Validation of inter-atomic potential for WS2 and WSe2 crystals through assessment of thermal transport properties |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Computational materials science |
Abbreviated Journal |
|
|
| |
Volume |
144 |
Issue |
|
Pages |
92-98 |
|
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
|
| |
Abstract |
In recent years, transition metal dichalcogenides (TMDs) displaying astonishing properties are emerged as a new class of two-dimensional layered materials. The understanding and characterization of thermal transport in these materials are crucial for efficient engineering of 2D TMD materials for applications such as thermoelectric devices or overcoming general overheating issues. In this work, we obtain accurate Stillinger-Weber type empirical potential parameter sets for single-layer WS2 and WSe2 crystals by utilizing particle swarm optimization, a stochastic search algorithm. For both systems, our results are quite consistent with first-principles calculations in terms of bond distances, lattice parameters, elastic constants and vibrational properties. Using the generated potentials, we investigate the effect of temperature on phonon energies and phonon linewidth by employing spectral energy density analysis. We compare the calculated frequency shift with respect to temperature with corresponding experimental data, clearly demonstrating the accuracy of the generated inter-atomic potentials in this study. Also, we evaluate the lattice thermal conductivities of these materials by means of classical molecular dynamics simulations. The predicted thermal properties are in very good agreement with the ones calculated from first-principles. (C) 2017 Elsevier B.V. All rights reserved. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000424902300013 |
Publication Date |
2017-12-16 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0927-0256 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ admin @ c:irua:193774 |
Serial |
8729 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Huygh, S.; Bogaerts, A.; van Duin, A.C.T.; Neyts, E.C. |
|
| |
Title |
Development of a ReaxFF reactive force field for intrinsic point defects in titanium dioxide |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Computational materials science |
Abbreviated Journal |
Comp Mater Sci |
|
| |
Volume |
95 |
Issue |
|
Pages |
579-591 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
A reactive ReaxFF force field is developed for studying the influence of intrinsic point defects on the chemistry with TiO2 condensed phases. The force field parameters are optimized to ab initio data for the equations of state, relative phase stabilities for titanium and titanium dioxide, potential energy differences for (TiO2)n-clusters (n = 116). Also data for intrinsic point defects in anatase were added. These data contain formation energies for interstitial titanium and oxygen vacancies, diffusion barriers of the oxygen vacancies and molecular oxygen adsorption on a reduced anatase (101) surface. Employing the resulting force field, we study the influence of concentration of oxygen vacancies and expansion or compression of an anatase surface on the diffusion of the oxygen vacancies. Also the barrier for oxygen diffusion in the subsurface region is evaluated using this force field. This diffusion barrier of 27.7 kcal/mol indicates that the lateral redistribution of oxygen vacancies on the surface and in the subsurface will be dominated by their diffusion in the subsurface, since both this barrier as well as the barriers for diffusion from the surface to the subsurface and vice versa (17.07 kcal/mol and 21.91 kcal/mol, respectively, as calculated with DFT), are significantly lower than for diffusion on the surface (61.12 kcal/mol as calculated with DFT). |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000343781700077 |
Publication Date |
2014-09-16 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0927-0256; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.292 |
Times cited |
15 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.292; 2014 IF: 2.131 |
|
| |
Call Number |
UA @ lucian @ c:irua:119409 |
Serial |
682 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Fang, C.M.; van Huis, M.A.; Zandbergen, H.W. |
|
| |
Title |
Stability and structures of the CFCC-TmC phases : a first-principles study |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Computational materials science |
Abbreviated Journal |
Comp Mater Sci |
|
| |
Volume |
51 |
Issue |
1 |
Pages |
146-150 |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
|
| |
Abstract |
The η-M6C, γ-M23C6, and π-M11C2 phases (M = Cr, Mn and Fe) have complex cubic lattices with lattice parameters of approximately 1.0 nm. They belong to the CFCC-TmC family (complex face-centered cubic transition metal carbides), display a rich variety of crystal structures, and play in important role in iron alloys and steels. Here we show that first-principles calculations predict high stability for the γ-M23C6 and η-M6C phases, and instability for the π-M11C2 phases, taking into account various compositional and structural possibilities. The calculations also show a wide variety in magnetic properties. The Cr-containing phases were found to be non-magnetic and the Fe-phases to be ferromagnetic, while the Mn-containing phases were found to be either ferrimagnetic or non-magnetic. Details of the local atomic structures, and the formation and stability of these precipitates in alloys are discussed. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000296214300020 |
Publication Date |
2011-08-29 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0927-0256; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.292 |
Times cited |
18 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.292; 2012 IF: 1.878 |
|
| |
Call Number |
UA @ lucian @ c:irua:93277 |
Serial |
3119 |
|
| Permanent link to this record |
