ab-initio – Page 2 – TechConnect Briefs

Ab Initio Simulation on Deposit Process of Al on Si Surface

Umeno Y., Kitamura T., Kyoto University, JP

It is important to clarify structure of contact between different materials for evaluation of properties of interfaces, which are substantial in electronic devices. Since interaction between different materials has to be evaluated based on the [...]

Ab Initio Simulation on Ideal Shear Strength of Silicon

Umeno Y., Kitamura T., Kyoto University, JP

Single crystal of silicon is commonly used for the substrate of electronic devices. Large stress is induced in the substrate due to thermal mismatch of device component. It is well known that a defect such [...]

Ab Initio Molecular Dynamics Simulation on Structure and Strength of Si/Al Interface

Umeno Y., Kitamura T., Kyoto University, JP

It is of great importance to clarify the atomic structure and strength of interfaces between metal and Si substrate in an electronic device. While interaction between atoms near the interface is complicated, ab initio molecular [...]

Diffusion Mechanisms and Capture Radii in Silicon

Beardmore K., Windl W., Haley B.P., Gronbech-Jensen N., Motorola, US

We have calculated the capture radii for several defect pairs, consisting of dopants and point defects (interstitials I and vacancies V, in silicon. Interaction potentials for I-V, I-B, P-V, and As-V were calculated using the [...]

Diffusion Mechanisms and Capture Radii in Silicon

Beardmore K., Windl W., Haley B.P., Gronbech-Jensen N., Motorola, US

We have calculated the capture radii for several defect pairs, consisting of dopants and point defects (interstitials I and vacancies V, in silicon. Interaction potentials for I-V, I-B, P-V, and As-V were calculated using the [...]

Ab Initio Modeling of Boron Clustering in Silicon

Windl W., Liu X-Y., Masquelier M.P., Motorola, US

We present results of ab initio calculations for the structure and energetic of boron-interstitial clusters in Si and a respective continuum model for the nucleation, growth, and dissolution of such clusters. The structure of the [...]

Ab initio Molecular Dynamics Simulations of Aluminum Ion Solvation in Water Clusters

Lubin M.I., Bylaska E.J., Weare J.H., University of California, US

The results of ab initio molecular dynamics simulations of the solvation of Al3+ and its hdrolyzation products in water clusters are reported. Al3+ ions in water clusters (6<n<16) form a stable hexa-hydrate Al(H20)3+6 complex in [...]

Multiscale Modeling of Stress-Mediated Diffusion in Silicon, Ab Initio to Continuum

Windl W., Laudon M., Daw M.S., Carlson N.N., Masquelier M.P., Motorola, Inc., US

The introduction of new ‘back end’ materials, as well as the further scaling of silicon device dimensions, has raised the level of stress in dvice structures. Current engineering simulations of diffusion neglect the direct effect [...]