| 1. |
- Carlberg, M H, et al.
(författare)
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Defects and energy accommodation in epitaxial sputter deposited Mo/W superlattices studied by molecular dynamics
- 1998
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Ingår i: Thin Solid Films. - : Elsevier. - 0040-6090 .- 1879-2731. ; 317:1-2, s. 10-13
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Tidskriftsartikel (refereegranskat)abstract
- We report here the results of a Molecular Dynamics-Embedded Atom Method-investigation of the pathways generating point defects in Mo/W superlattices during bombardment with energetic (50 to 200 eV) Ar and Kr neutrals. Energy accommodation coefficients are computed for the different structures and are found to be roughly independent of the incident energy, and substantially higher for structures with Mo on top. Several different types of defects are shown, and two general processes generating those are discussed. Trapping of the incoming noble gas was observed for the case of Kr impinging on structures with Mo as the top monolayer; this is interpreted as an effect of the small mass difference between the Mo and the Kr atoms. An increase in atomic mass of the gas translates into a more disparate behaviour of the studied structures. The energy exchange with the surface layer dictates the behaviour of the superlattice; this is accentuated when bombarding with the heavier gas, Kr. (C) 1998 Elsevier Science S.A.
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| 2. |
- Chirita, Valeriu, et al.
(författare)
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Cluster diffusion and surface morphological transitions on Pt (111) via reptation and concerted motion
- 2000
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Ingår i: Thin Solid Films. - 0040-6090 .- 1879-2731. ; 370:1, s. 179-185
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Tidskriftsartikel (refereegranskat)abstract
- Embedded-atom molecular dynamics simulations were used to follow the diffusion dynamics of compact Pt clusters with up to 19 atoms on Pt (111) surfaces. The results reveal a novel cluster diffusion mechanism, involving successive shear translations of adjacent subcluster regions, which give rise to reptation, a snake-like gliding motion. We show that for compact clusters with 4 to 6 atoms, this mechanism competes energetically with that of island diffusion through concerted motion. However, as the cluster size increases from > 7 to ? 20 atoms, reptation becomes the energetically favored diffusion mechanism. The concerted shear motion of subcluster regions, leading to reptation, is also shown to play a significant role in dendritic-to-compact morphological transitions of Pt island.
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| 3. |
- Münger, Peter, et al.
(författare)
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Destabilization and diffusion of two-dimensional close-packed Pt clusters on Pt(111) during film growth from the vapor phase
- 1998
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Ingår i: Thin Solid Films. - 0040-6090 .- 1879-2731. ; 318:1-2, s. 57-60
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Tidskriftsartikel (refereegranskat)abstract
- Cluster migration is known to be an important process during film growth at elevated temperatures, but relatively little quantitative data is available. We have used molecular dynamics simulations to follow the dynamics of small two-dimensional Pt clusters on Pt(lll) at 1000 K. While close-packed Pt-7 heptamers are extremely stable structures, the addition of a single-cluster vacancy or an on-top adatom immediately results in intracluster bond breaking, reconfigurations, rotations, the introduction of stacking faults, and greatly enhanced cluster-diffusion rates. Mapping center-of-mass motion for total simulation times > 145 ns revealed increases in cluster velocities by more than an order of magnitude with cluster migration occurring primarily by concerted motion and a novel diffusion mechanism involving double shearing of dimers/trimers. Contrary to some previous reports, edge-atom diffusion plays only a minor role. (C) 1998 Elsevier Science S.A.
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| 4. |
- Adamovic, Dragan, et al.
(författare)
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Enhanced intra- and interlayer mass transport on Pt(111) via 5 - 50 eV Pt atom impacts on two-dimensional Pt clusters
- 2006
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Ingår i: Thin Solid Films. - : Elsevier BV. - 0040-6090 .- 1879-2731. ; 515:4, s. 2235-2243
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Tidskriftsartikel (refereegranskat)abstract
- Embedded-atom molecular dynamics simulations were used to investigate the effects of low-energy (5–50 eV) normally-incident self-ion irradiation of two-dimensional compact Pt3, Pt7, Pt19, and Pt37 clusters on Pt(111). We follow atomistic pathways leading to bombardment-induced intra- and interlayer mass transport. The results can be described in terms of three impact energy regimes. With E ≤ 20 eV, we observe an increase in 2D island dimensions and negligible residual point defect formation. As the impact energy is raised above 20 eV, we observe an increase in irradiation-induced lateral mass transport, a decrease in island size, and the activation of interlayer processes. For E ≥ 35 eV, this trend continues, but point defects, in the form of surface vacancies, are also formed. The results illustrate the richness of the dynamical interaction mechanisms occurring among incident energetic species, target clusters, and substrate atoms, leading to island preservation, reconfiguration, disruption and/or residual point defects formation. We discuss the significance of these results in terms of thin film growth.
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| 5. |
- Edström, Daniel, et al.
(författare)
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Effects of atomic ordering on the elastic properties of TiN- and VN-based ternary alloys
- 2014
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Ingår i: Thin Solid Films. - : Elsevier. - 0040-6090 .- 1879-2731. ; 571:Part 1, s. 145-153
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Tidskriftsartikel (refereegranskat)abstract
- Improved toughness is one of the central goals in the development of wear-resistant coatings. Previous studies of toughness in transition metal nitride alloys have addressed the effects of chemical composition in these compounds. Herein, we use density functional theory to study the effects of various metal sublattice configurations, ranging from fully ordered to fully disordered, on the mechanical properties of VM2N and TiM2N (M2 = W, Mo) ternary alloys. Results show that all alloys display high incompressibility, indicating strong M-N bonds. Disordered atomic arrangements yield lower values of bulk moduli and C11 elastic constants, as well as higher values of C44 elastic constants, compared to ordered structures. We attribute the low C44 values of ordered structures to the formation of fully-bonding states perpendicular to the applied stress. We find that the ductility of these compounds is primarily an effect of the increased valence electron concentration induced upon alloying.
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| 6. |
- Edström, Daniel, et al.
(författare)
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The dynamics of TiNx (x = 1 – 3) admolecule interlayer and intralayer transport on TiN/TiN(001) islands
- 2015
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Ingår i: Thin Solid Films. - : Elsevier. - 0040-6090 .- 1879-2731. ; 589, s. 133-144
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Tidskriftsartikel (refereegranskat)abstract
- It has been shown both experimentally and by density functional theory calculations that the primary diffusing species during the epitaxial growth of TiN/TiN(001) are Ti and N adatoms together with TiNx complexes (x = 1, 2, 3), in which the dominant N-containing admolecule species depends upon the incident N/Ti flux ratio. Here, we employ classical molecular dynamics (CMD) simulations to probe the dynamics of TiNx (x = 1–3) admolecules on 8 × 8 atom square, single-atom-high TiN islands on TiN(001), as well as pathways for descent over island edges. The simulations are carried out at 1000 K, a reasonable epitaxial growth temperature. We find that despite their lower mobility on infinite TiN(001) terraces, both TiN and TiN2 admolecules funnel toward descending steps and are incorporated into island edges more rapidly than Ti adatoms. On islands, TiN diffuses primarily via concerted translations, but rotation is the preferred diffusion mechanism on infinite terraces. TiN2 migration is initiated primarily by rotation about one of the N admolecule atoms anchored at an epitaxial site. TiN admolecules descend from islands by direct hopping over edges and by edge exchange reactions, while TiN2 trimers descend exclusively by hopping. In contrast, TiN3 admolecules are essentially stationary and serve as initiators for local island growth. Ti adatoms are the fastest diffusing species on infinite TiN(001) terraces, but on small TiN/TiN(001) islands, TiN dimers provide more efficient mass transport. The overall results reveal the effect of the N/Ti precursor flux ratio on TiN(001) surface morphological evolution and growth modes.
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| 7. |
- Edström, Daniel, et al.
(författare)
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Ti and N adatom descent pathways to the terrace from atop two-dimensional TiN/TiN(001) islands
- 2014
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Ingår i: Thin Solid Films. - : Elsevier. - 0040-6090 .- 1879-2731. ; 558, s. 37-46
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Tidskriftsartikel (refereegranskat)abstract
- We use classical molecular dynamics and the modified embedded atom method to determine residence times and descent pathways of Ti and N adatoms on square, single-atom-high, TiN islands on TiN(001). Simulations are carried out at 1000 K, which is within the optimal range for TiN(001) epitaxial growth. Results show that the frequency of descent events, and overall adatom residence times, depend strongly on both the TiN(001) diffusion barrier for each species as well as the adatom island-edge location immediately prior to descent. Ti adatoms, with a low diffusion barrier, rapidly move toward the island periphery, via funneling, where they diffuse along upper island edges. The primary descent mechanism for Ti adatoms is via push-out/exchange with Ti island-edge atoms, a process in which the adatom replaces an island edge atom by moving down while pushing the edge atom out onto the terrace to occupy an epitaxial position along the island edge. Double push-out events are also observed for Ti adatoms descending at N corner positions. N adatoms, with a considerably higher diffusion barrier on TiN(001), require much longer times to reach island edges and, consequently, have significantly longer residence times. N adatoms are found to descend onto the terrace by direct hopping over island edges and corner atoms, as well as by concerted push-out/exchange with N atoms adjacent to Ti corners. For both adspecies, we also observe several complex adatom/island interactions, before and after descent onto the terrace, including two instances of Ti islandatom ascent onto the island surface.
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| 8. |
- Edström, Daniel, 1986-, et al.
(författare)
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TiN film growth on misoriented TiN grains with simultaneous low-energy bombardment : Restructuring leading to epitaxy
- 2019
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Ingår i: Thin Solid Films. - : Elsevier. - 0040-6090 .- 1879-2731. ; 688
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Tidskriftsartikel (refereegranskat)abstract
- We perform large-scale molecular dynamics simulations of TiN deposition at 1200 K on TiN substrates consisting of under-stoichiometric (N/Ti = 0.86) misoriented grains. The energy of incoming Ti atoms is 2 eV and that of incoming N atoms is 10 eV. The simulations show that misoriented grains are reoriented during the early stages of growth, after which the film grows 001 epitaxially and is nearly stoichiometric. The grain reorientation coincides with an increase in film N/Ti ratio. As the grains reorient, additional nitrogen can no longer be accommodated, and the film composition becomes stoichiometric as the overlayer grows epitaxially.
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| 9. |
- Sangiovanni, Davide, et al.
(författare)
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Toughness enhancement in TiAlN-based quarternary alloys
- 2012
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Ingår i: Thin Solid Films. - : Elsevier. - 0040-6090 .- 1879-2731. ; 520:11, s. 4080-4088
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Tidskriftsartikel (refereegranskat)abstract
- Improved toughness in hard and superhard thin films is a primary requirement for present day ceramic hard coatings, known to be prone to brittle failure during in-use conditions. We use density functional theory calculations to investigate a number of (TiAl)(1-x)MxN thin films in the B1 structure, with 0.06 andlt;= x andlt;= 0.75 obtained by alloying TiAlN with M = V, Nb, Ta, Mo and W. Results show significant ductility enhancements, hence increased toughness, in these compounds. Importantly, these thin films are also predicted to be superhard, with similar or increased hardness values, compared to Ti0.5Al0.5 N. For (TiAl)(1-x)WxN the results are experimentally confirmed. The ductility increase originates in the enhanced occupancy of d-t(2g) metallic states, induced by the valence electrons of substitutional elements (V, Nb, Ta, Mo, W). This effect is more pronounced with increasing valence electron concentration, and, upon shearing, leads to the formation of a layered electronic structure in the compound material, consisting of alternating layers of high and low charge density in the metallic sublattice, which in turn, allows a selective response to normal and shear stresses.
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