molecular dynamics – Page 11 – TechConnect Briefs

The Atomic Limit of Finite Elements in the Simulation of Micro-Resonators

Rudd R.E., University of Oxford, UK

We describe developments in the coupling of length scales methodology which allows the simulation of the dynamic and temperature dependent behavior of sub-micron Micro-Electro-Mechanical Systems (MEMS). This novel technique accurately models the behavior 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 [...]

Strength of Nanoscale Copper Connection Under Shear

Heino P., Tampere University of Technology, FI

Strength and shear modulus of several polycrystalline copper systems were calculated with the molecular dynamics method and effective-medium potential. Grain size varied between 2{10nm and systems were sheared beyond the yield point at room temperature. [...]

Ultrasmall Devices: Are We Ready for Quantum Effects?

Ferry D.K., Arizona State University, US

It is clear that continued scaling of semiconductor devices will bring us to a regime with gate lengths of less than 70 nm within another decade. While there are questions to be answered in the [...]

Molecular Dynamics Study of Thermally Induced Shear Strain in Nanoscale Copper

Heino P., Ristolainen E., Tampere University of Technology, FI

We study the effects of thermally induced shear strain and stress in several nanoscale copper systems consisting of about 200k atoms with the effective-medium theory and molecular dynamics method. Both edge and screw dislocations are [...]

Coupling of Length Scales and Atomistic Simulation of a MEMS Device

Rudd R.E., Broughton J.Q., SFA, Inc., US

We simulate the dynamic and temperature dependent behavior of two different Micro-Electro-Mechanical Systems (MEMS) by utilizing recently developed parallel codes which enable a coupling of length scales. The novel techniques used in this simulation accurately [...]