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We report the computational advances that have enabled the first micron-scale simulation of a Kelvin-Helmholtz (KH) instability using molecular dynamics (MD). The advances are in three key areas for massively parallel computation such as on BlueGene/L (BG/L): fault tolerance, application kernel optimization, and highly efficient parallel I/O. In particular,… (More)

- Gregory S. Ho, Mitchell T. Ong, K. J. Caspersen, Emily A. Carter
- Physical chemistry chemical physics : PCCP
- 2007

A possible mechanism for shock-induced failure in aluminium involves atomic vacancies diffusing through the crystal lattice and agglomerating to form voids, which continue to grow, ultimately resulting in ductile fracture. We employ orbital-free density functional theory, a linear-scaling first-principles quantum mechanics method, to study vacancy… (More)

- Miguel A. Morales, Eric Schwegler, David M. Ceperley, Carlo Pierleoni, Sébastien Hamel, K. J. Caspersen
- Proceedings of the National Academy of Sciences…
- 2009

The properties of hydrogen-helium mixtures at Mbar pressures and intermediate temperatures (4000 to 10000 K) are calculated with first-principles molecular dynamics simulations. We determine the equation of state as a function of density, temperature, and composition and, using thermodynamic integration, we estimate the Gibbs free energy of mixing, thereby… (More)

- K. J. Caspersen, Emily A. Carter
- Proceedings of the National Academy of Sciences…
- 2005

We present a method to identify transition states and minimum energy paths for martensitic solid-solid phase transformations, thereby allowing quantification of the activation energies of such transformations. Our approach is a generalization of a previous method for identifying transition states for chemical reactions, namely the climbing image-nudged… (More)

- K. J. Caspersen, Adrian J. Lew, Michael Ortiz, Emily A. Carter
- Physical review letters
- 2004

Iron shows a pressure-induced martensitic phase transformation from the ground state ferromagnetic bcc phase to a nonmagnetic hcp phase at approximately 13 GPa. The exact transformation pressure (TP) and pathway are not known. Here we present a multiscale model containing a quantum-mechanics-based multiwell energy function accounting for the bcc and hcp… (More)

- R. E. Rudd, William H. Cabot, +4 authors Paul L. Miller
- Physical review. E, Statistical, nonlinear, and…
- 2012

We use molecular dynamics (MD) to simulate diffusion in molten aluminum-copper (AlCu) alloys. The self-diffusivities and Maxwell-Stefan diffusivities are calculated for AlCu mixtures using the Green-Kubo formulas at temperatures from 1000 to 4000 K and pressures from 0 to 25 GPa, along with additional points at higher temperatures and pressures. The… (More)

The ground state crystal structure of Fe, ferromagnetic body-centered cubic (bcc), undergoes a stress-induced martensitic phase transformation to a hexagonally close-packed (hcp) structure. Both bcc and hcp have been observed to coexist over a large range deformations, such that the nonlinearities in the constitutive behavior of each phase need to be… (More)

- Philipe Keith, Paul A. Corcoran, K. J. Caspersen, Frank H. Allen
- Vox sanguinis
- 1965

We model the growth of Ag films deposited on Ag(100) below 140K. Our recent VariableTemperature Scanning Tunneling Microscopy {VTSTM) studies reveal "smooth growth" from 120-140K, consistent with earlier diffraction studies. However, we also find rougher growth for lower temperatures. This unexpected behavior is modeled by describing the deposition dynamics… (More)

We develop and analyze 1ϩ1-and 2ϩ1-dimensional ͑d͒ models for multilayer homoepitaxial growth of metal films at low temperatures (T), where intralayer terrace diffusion is inoperative. This work is motivated by recent variable-temperature scanning tunneling microscopy studies of Ag/Ag͑100͒ homoepitaxy down to 50 K. Adsorption sites are bridge sites in our… (More)