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19 papers · 2 filters
Mesoscale computational study of the nano-crystallization of amorphous Ge via a self-consistent atomistic - phase field coupling
Celia Reina, Luis Sandoval, Jaime Marian
Germanium is the base element in many phase-change materials, i.e. systems that can undergo reversible transformations between their crystalline and amorphous phases. They are wide…
Kinematic description of crystal plasticity in the finite kinematic framework: a micromechanical understanding of F=FeFp
Celia Reina, Sergio Conti
The plastic component of the deformation gradient plays a central role in finite kinematic models of plasticity. However, its characterization has been the source of extended debat…
Temperature and high strain rate dependence of tensile deformation behavior in single crystal iron from dislocation dynamics simulations
Meijie Tang, Jaime Marian
We conduct dislocation dynamics (DD) simulations of Fe periodic single crystals under tensile load at several high strain rates and temperatures. The simulations are enabled by the…
A multiphase equation of state for carbon addressing high pressures and temperatures
Lorin X. Benedict, Kevin P. Driver, Sebastien Hamel +4
We present a 5-phase equation of state (EOS) for elemental carbon. The phases considered are: diamond, BC8, simple-cubic, simple-hexagonal, and the liquid/plasma state. The solid p…
Quasi-particle spectra, absorption spectra, and excitonic properties of sodium iodide and strontium iodide from many-body perturbation theory
P. Erhart, A. Schleife, B. Sadigh +1
We investigate the basic quantum mechanical processes behind non-proportional response of scintillators to incident radiation responsible for reduced resolution. For this purpose,…
Phase transformation B1 to B2 in TiC, TiN, ZrC and ZrN under pressure
V. I. Ivashchenko, P. E. A. Turchi, V. I. Shevchenko
Phase stability of various phases of MX (M = Ti, Zr; X = C, N) at equilibrium and under pressure is examined based on first-principles calculations of the electronic and phonon str…