| |
Records |
Links |
|
Author |
Eckert, M.; Neyts, E.; Bogaerts, A. |
|
| |
Title |
Differences between ultrananocrystalline and nanocrystalline diamond growth: theoretical investigation of CxHy species at diamond step edges |
Type |
A1 Journal article |
| |
Year  |
2010 |
Publication |
Crystal growth & design |
Abbreviated Journal |
Cryst Growth Des |
|
| |
Volume |
10 |
Issue |
9 |
Pages |
4123-4134 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
The behavior of hydrocarbon species at step edges of diamond terraces is investigated by means of combined molecular dynamics−Metropolis Monte Carlo simulations. The results show that the formation of ballas-like diamond films (like UNCD) and well-faceted diamond films (like NCD) can be related to the gas phase concentrations of CxHy in a new manner: Species that have high concentrations above the growing UNCD films suppress the extension of step edges through defect formation. The species that are present above the growing NCD film, however, enhance the extension of diamond terraces, which is believed to result in well-faceted diamond films. Furthermore, it is shown that, during UNCD growth, CxHy species with x ≥ 2 play an important role, in contrast to the currently adopted CVD diamond growth mechanism. Finally, the probabilities for the extension of the diamond (100) terrace are much higher than those for the diamond (111) terrace, which is in full agreement with the experimental observation that diamond (100) facets are more favored than diamond (111) facets during CVD diamond growth. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000281353900042 |
Publication Date |
2010-08-16 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1528-7483;1528-7505; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.055 |
Times cited |
11 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 4.055; 2010 IF: 4.390 |
|
| |
Call Number |
UA @ lucian @ c:irua:83696 |
Serial |
694 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Eckert, M.; Neyts, E.; Bogaerts, A. |
|
| |
Title |
Insights into the growth of (ultra)nanocrystalline diamond by combined molecular dynamics and Monte Carlo simulations |
Type |
A1 Journal article |
| |
Year |
2010 |
Publication |
Crystal growth & design |
Abbreviated Journal |
Cryst Growth Des |
|
| |
Volume |
10 |
Issue |
7 |
Pages |
3005-3021 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
In this paper, we present the results of combined molecular dynamics−Metropolis Monte Carlo (MD-MMC) simulations of hydrocarbon species at flat diamond (100)2 × 1 and (111)1 × 1 surfaces. The investigated species are considered to be the most important growth species for (ultra)nanocrystalline diamond ((U)NCD) growth. When applying the MMC algorithm to stuck species at monoradical sites, bonding changes are only seen for CH2. The sequence of the bond breaking and formation as put forward by the MMC simulations mimics the insertion of CH2 into a surface dimer as proposed in the standard growth model of diamond. For hydrocarbon species attached to two adjacent radical (biradical) sites, the MMC simulations give rise to significant changes in the bonding structure. For UNCD, the combinations of C3 and C3H2, and C3 and C4H2 (at diamond (100)2 × 1) and C and C2H2 (at diamond (111)1 × 1) are the most successful in nucleating new crystal layers. For NCD, the following combinations pursue the diamond structure the best: C2H2 and C3H2 (at diamond (100)2 × 1) and CH2 and C2H2 (at diamond (111)1 × 1). The different behaviors of the hydrocarbon species at the two diamond surfaces are related to the different sterical hindrances at the diamond surfaces. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000279422700032 |
Publication Date |
2010-05-25 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1528-7483;1528-7505; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.055 |
Times cited |
13 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 4.055; 2010 IF: 4.390 |
|
| |
Call Number |
UA @ lucian @ c:irua:83065 |
Serial |
1675 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Eckert, M.; Neyts, E.; Bogaerts, A. |
|
| |
Title |
Modeling adatom surface processes during crystal growth: a new implementation of the Metropolis Monte Carlo algorithm |
Type |
A1 Journal article |
| |
Year |
2009 |
Publication |
CrystEngComm |
Abbreviated Journal |
Crystengcomm |
|
| |
Volume |
11 |
Issue |
8 |
Pages |
1597-1608 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
In this paper, a new implementation of the Metropolis Monte Carlo (MMC) algorithm is presented. When combining the MMC model with a molecular dynamics (MD) code, crystal growth by plasma-enhanced chemical vapor deposition can be simulated. As the MD part simulates impacts of growth species onto the surface on a time scale of picoseconds, the MMC algorithm simulates the slower adatom surface processes. The implementation includes a criterion for the selection of atoms that are allowed to be displaced during the simulation, and a criterion of after how many MMC cycles the simulation is stopped. We performed combined MD-MMC simulations for hydrocarbon species that are important for the growth of ultrananocrystalline diamond (UNCD) films at partially hydrogenated diamond surfaces, since this implementation is part of a study of the growth mechanisms of (ultra)nanocrystalline diamond films. Exemplary for adatom arrangements during the growth of UNCD, the adatom surface behavior of C and C2H2 at diamond (111)1 × 1, C and C4H2 at diamond (111)1 × 1 and C3 at diamond (100)2 × 1 has been investigated. For all cases, the diamond crystal structure is pursued under the influence of MMC simulation. Additional longer time-scale MD simulations put forward very similar structures, verifying the MMC algorithm. Nevertheless, the MMC simulation time is typically one order of magnitude shorter than the MD simulation time. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
|
| |
Language |
|
Wos |
000268184300021 |
Publication Date |
2009-04-07 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1466-8033; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
3.474 |
Times cited |
15 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 3.474; 2009 IF: 4.183 |
|
| |
Call Number |
UA @ lucian @ c:irua:77374 |
Serial |
2106 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Eckert, M.; Neyts, E.; Bogaerts, A. |
|
| |
Title |
Molecular dynamics simulations of the sticking and etch behavior of various growth species of (ultra)nanocrystalline diamond films |
Type |
A1 Journal article |
| |
Year |
2008 |
Publication |
Chemical vapor deposition |
Abbreviated Journal |
Chem Vapor Depos |
|
| |
Volume |
14 |
Issue |
7/8 |
Pages |
213-223 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
The reaction behavior of species that may affect the growth of ultrananocrystal line and nanocrystalline diamond ((U)NCD) films is investigated by means of molecular dynamics simulations. Impacts of CHx (x = 0 – 4), C2Hx (x=0-6), C3Hx (x=0-2), C4Hx (x = 0 – 2), H, and H-2 on clean and hydrogenated diamond (100)2 x 1 and (111) 1 x 1 surfaces at two different substrate temperatures are simulated. We find that the different bonding structures of the two surfaces cause different temperature effects on the sticking efficiency. These results predict a temperature-dependent ratio of diamond (100) and (111) growth. Furthermore, predictions of which are the most important hydrocarbon species for (U)NCD growth are made. |
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
|
| |
Language |
|
Wos |
000259302700008 |
Publication Date |
2008-08-18 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0948-1907;1521-3862; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.333 |
Times cited |
25 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 1.333; 2008 IF: 1.483 |
|
| |
Call Number |
UA @ lucian @ c:irua:70001 |
Serial |
2177 |
|
| Permanent link to this record |
| |
|
| |
|
Author |
Eckert, M.; Neyts, E.; Bogaerts, A. |
|
| |
Title |
On the reaction behaviour of hydrocarbon species at diamond (1 0 0) and (1 1 1) surfaces: a molecular dynamics investigation |
Type |
A1 Journal article |
| |
Year |
2008 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
|
| |
Volume |
41 |
Issue |
|
Pages |
032006,1-3 |
|
| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
|
|
| |
Address |
|
|
| |
Corporate Author |
|
Thesis |
|
|
| |
Publisher |
|
Place of Publication |
London |
Editor |
|
|
| |
Language |
|
Wos |
000253177800006 |
Publication Date |
2008-01-09 |
|
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0022-3727;1361-6463; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
2.588 |
Times cited |
17 |
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 2.588; 2008 IF: 2.104 |
|
| |
Call Number |
UA @ lucian @ c:irua:66107 |
Serial |
2449 |
|
| Permanent link to this record |
