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  • 1
    Electronic Resource
    Electronic Resource
    Modeling of hydrophilic wafer bonding by molecular dynamics simulations (2001)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 89 (2001), S. 6013-6023 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The role of moisture in hydrophilic wafer bonding was modeled using molecular dynamics computer simulations of interface formation between amorphous silica surfaces. Three different surface treatments were used in order to determine the effect of moisture on the formation of siloxane (Si–O–Si) bridges across the interface at two temperatures. The three surface conditions that were studied were: (a) wet interfaces containing 1 monolayer of water adsorbed at the interface (based on the room temperature bulk density of water), (b) hydroxylated interfaces with concentrations of 3–5 silanols/nm2 on each surface and no excess water molecules initially in the system, and (c) pristine interfaces that had only Si and O and no water or H present. The surfaces were slowly brought together and siloxane bond formation was monitored. In the pristine interfaces, siloxane bridges formed across the interface by the coalescence of various defect species in each surface. A bimodal distribution of siloxane bond angles formed during the first 2.5 Å of approach after the first siloxane bond was formed. These bond angles were much lower than and higher than the bulk average, indicating the formation of less stable bonds. The hydroxylated (with no excess water) and wet surfaces showed a more uniform distribution of siloxane bond angles, with no highly reactive small bond angles forming. The presence of water molecules enhanced H-bond formation across the interface, but trapped water molecules inhibited formation of the strong siloxane bridges across the interface. In real systems, high temperatures are required to remove this trapped moisture. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1351538
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  • 2
    Electronic Resource
    Electronic Resource
    Molecular dynamics simulation of the approach and withdrawal of a model crystalline metal to a silica glass surface (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 10101-10106 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Room temperature interfacial atomistic behavior between a model Lennard-Jones Pt (111) crystalline surface and a silica glass surface was investigated using classical molecular dynamics simulations. The approach and pulloff of the crystalline surface to two silica glass surfaces was simulated. During approach, both simulated interfaces evolved from a state of tensile to compressive stress parallel to the direction of approach. Compression of both glass surfaces occurred with accompanying structural shifts that created coordination defects and small rings with strained siloxane bonds in the glasses. Upon pulloff, the system stress again went through a tensile region and, for both interfaces, the maximum tensile stress on pulloff exceeded that of the approach. In both glass surfaces, the relaxation accompanying pulloff of the crystal did not result in complete removal of the defects created during the cycle. The results have important implications with respect to the reactivity of glass surfaces during and after compressive contact with a crystalline phase. © 1994 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467998
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  • 3
    Electronic Resource
    Electronic Resource
    Molecular Simulations of the Polymerization of Silicic Acid Molecules and Network Formation (1994)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 98 (1994), S. 1311-1316 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100055a044
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  • 4
    Electronic Resource
    Electronic Resource
    Molecular dynamics simulation of elevated temperature interfacial behavior between silica glass and a model crystal (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 792-801 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Elevated temperature atomistic behavior was investigated using classical molecular dynamics simulations of solid state interfaces. Initially, observations on a Lennard-Jones (LJ) crystal surface interfaced with an ideal vacuum were made. Assignment of temperatures associated with specific amounts of crystal surface disorder was possible. A temperature was observed at and above which disorder propagated through all planes of mobile atoms, making it possible to establish an approximate transition temperature for surface nucleated melting of the LJ crystal. Similar high temperature simulations were then performed on silica glass/LJ crystal interfaces at two system stress levels. No significant dependence of interface behavior on the stress states which were studied was observed. The presence of the glass surface resulted in a depression of the temperature needed for the surface most planes of crystal atoms to roughen. This allowed LJ atoms to sample and occupy sites in the glass surface. Additional data presented shows this behavior was at least partly a function of the open structure inherent in glassy oxide surfaces. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471931
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  • 5
    Electronic Resource
    Electronic Resource
    Molecular Dynamics Computer Simulations of the Interface Structure of Calcium–Alumino–Silicate Intergranular Films between Combined Basal and Prism Planes of α-Al2O3 (2005)
    Oxford, UK : Blackwell Science Inc
    Journal of the American Ceramic Society 88 (2005), S. 0 
    Details
    ISSN: 1551-2916
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: The interface structures of calcium–alumino–silicate (CAS) glassy intergranular films (IGFs) formed between the combined basal and prism orientations of α-Al2O3 crystals were studied using molecular dynamics simulations. Preferential adsorption of specific ions from the IGFs to the contacting surfaces of the alumina crystals was observed. This segregation of specific ions to the interface enables formation of localized, ordered structures between the IGF and the crystal. However, the segregation behavior of the ions is anisotropic, depending on the orientation of the α-Al2O3 crystals. The results show that the enrichment of Ca atoms at the basal interface inhibits growth in the 〈0001〉 direction. However, at the (1120) prism plane, Ca ions have little effect on the epitaxial adsorption of Al and O ions from the IGF onto the (1120) surface. Increasing alumina concentration in the glassy IGF enhances adsorption of Al ions onto the prism surface, with little effect on the basal surface, indicating the tendency of growth in the 〈1120〉 direction on the prism plane, but limited growth on the basal plane. These results are consistent with the experimental data regarding anisotropic grain growth in alumina sintered in the presence of CAS IGFs.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1551-2916.2004.00035.x
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  • 6
    Electronic Resource
    Electronic Resource
    Molecular Dynamics Simulations of Calcium Aluminosilicate Intergranular Films on (0001) Al2O3 Facets (2000)
    Westerville, Ohio : American Ceramics Society
    Journal of the American Ceramic Society 83 (2000), S. 0 
    Details
    ISSN: 1551-2916
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Molecular dynamics simulations of intergranular films (IGF) containing SiO2, Al2O3, and CaO in contact with two surface terminations of the basal plane of Al2O3 were performed to model faceted grain boundaries in sintered Al2O3. In both the aluminum-terminated and the oxygen-terminated crystal surfaces, cage structures were observed in the intergranular film at the interface. Complete epitaxy of aluminum and silicon cations from the IGF was observed on the oxygen termination of the crystal surface. Calcium segregated to specific sites at the interface in all systems studied. Segregation of aluminum ions to the interface was observed from IGFs with high Al2O3 content. High-SiO2 IGFs impeded the growth of the first of the two aluminum layers parallel to the basal plane, whereas CaO promoted the growth of this layer. However, CaO impeded the growth of the second aluminum layer parallel to the basal plane.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1151-2916.2000.tb01547.x
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  • 7
    Electronic Resource
    Electronic Resource
    Molecular Dynamics Simulations of Calcium Silicate Intergranular Films between Silicon Nitride Crystals (2003)
    Westerville, Ohio : American Ceramics Society
    Journal of the American Ceramic Society 86 (2003), S. 0 
    Details
    ISSN: 1551-2916
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Molecular dynamics simulations were used to study the structure of calcium silicate intergranular films (IGFs) formed between the basal planes of silicon nitride crystals. A multibody potential was used to describe the interactions between ions. Samples with different film thickness and CaO contents were studied. Epitaxial adsorption of Si and O atoms from the intergranular films onto N and Si, respectively, in the crystal surface was observed. This epitaxial order induced a structural order into the nominally amorphous IGF that decreased as a function of distance from the IGF/crystal interface. A higher concentration of strained siloxane bonds was observed at the IGF/crystal interface in comparison to the amorphous interior of the IGF. While Ca ions were observed to segregate to the IGF/crystal interface in simulations of calcium silicate glass IGFs between alumina crystals, no segregation of calcium to the first adsorbed layer on the nitride was found in these simulations using silicon nitride crystals. Planar alignment of Ca ions parallel to the IGF/crystal interface occurred with either the largest concentrations of CaO or with the thinnest IGFs studied here. This alignment creates localized nonbridging oxygen that would affect the stability of the IGF/crystal system.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1151-2916.2003.tb03549.x
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  • 8
    Electronic Resource
    Electronic Resource
    Atomistic Structure of Calcium Silicate Intergranular Films in Alumina Studied by Molecular Dynamics Simulations (1997)
    Westerville, Ohio : American Ceramics Society
    Journal of the American Ceramic Society 80 (1997), S. 0 
    Details
    ISSN: 1551-2916
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Molecular dynamics simulations of calcium silicate (CaSiO3)intergranular films that were formed during the liquid-phase sintering of alumina (Al2O3)ceramics were conducted. A constant-pressure algorithm was used in the simulations to accommodate changes in the sample size during heat treatment and tensile tests. A model of the grain boundary that was wetted by glass was created by melting the silicate film between two Al2O3surfaces with the basal orientation. Samples with different film thicknesses and CaO contents were studied. The presence of an ordered interface in the atomistic structure of the mostly amorphous films was revealed. Calcium additives segregated preferentially into the ordered SiO2/Al2O3interface regions. Increased addition of calcium further promoted the ordering and increased stability of the films. Tensile strength was evaluated and showed an increase with low calcium additions, followed by strength reduction at higher CaO additions. Two modes of fracture were observed in the simulations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1151-2916.1997.tb03083.x
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  • 9
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    First-principles studies on structural properties of β-cristobalite (1993)
    American Physical Society
    Details
    Publication Date: 1993-05-03
    Print ISSN: 0031-9007
    Electronic ISSN: 1079-7114
    Topics: Physics
    Published by American Physical Society
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  • 10
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    The effect of the composition of the intergranular film in alumina on preferential adsorption and growth (2006)
    Springer
    Details
    Publication Date: 2006-07-18
    Print ISSN: 0022-2461
    Electronic ISSN: 1573-4803
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Published by Springer
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