Slip planes in bcc transition metals
CR Weinberger, BL Boyce… - International materials …, 2013 - journals.sagepub.com
Slip in face centred cubic (fcc) metals is well documented to occur on {111} planes in< 110>
directions. In body centred cubic (bcc) metals, the slip direction is also well established to …
directions. In body centred cubic (bcc) metals, the slip direction is also well established to …
Grain-size dependent mechanical behavior of nanocrystalline metals
Grain size has a profound effect on the mechanical response of metals. Molecular dynamics
continues to expand its range from a handful of atoms to grain sizes up to 50 nm, albeit …
continues to expand its range from a handful of atoms to grain sizes up to 50 nm, albeit …
Shock-induced plasticity in tantalum single crystals: Interatomic potentials and large-scale molecular-dynamics simulations
R Ravelo, TC Germann, O Guerrero, Q An… - Physical Review B …, 2013 - APS
We report on large-scale nonequilibrium molecular dynamics simulations of shock wave
compression in tantalum single crystals. Two new embedded atom method interatomic …
compression in tantalum single crystals. Two new embedded atom method interatomic …
[图书][B] Dislocations, mesoscale simulations and plastic flow
L Kubin - 2013 - books.google.com
In the past twenty years, new experimental approaches, improved models and progress in
simulation techniques have brought new insights into longstanding issues concerning …
simulation techniques have brought new insights into longstanding issues concerning …
Introduction to interatomic potentials/forcefields
Interatomic potentials (or forcefields) for detailed structures are produced by fitting certain
functions within constraints of investigational data or with planned data from the first …
functions within constraints of investigational data or with planned data from the first …
High-Pressure—High-Temperature Polymorphism in Ta:<? format?> Resolving an Ongoing Experimental Controversy
L Burakovsky, SP Chen, DL Preston, AB Belonoshko… - Physical review …, 2010 - APS
Phase diagrams of refractory metals remain essentially unknown. Moreover, there is an
ongoing controversy over the high-pressure melting temperatures of these metals: results of …
ongoing controversy over the high-pressure melting temperatures of these metals: results of …
Physical assessments on chemically reacting species and reduction schemes for the approximation of invariant manifolds
We have simplified the complex chemical reaction by reducing it from a high dimension to a
low dimension to observe the behavior of participating species near the equilibrium point …
low dimension to observe the behavior of participating species near the equilibrium point …
First-principles thermoelasticity of transition metals at high pressure: Tantalum prototype in the quasiharmonic limit
D Orlikowski, P Söderlind, JA Moriarty - Physical Review B—Condensed Matter …, 2006 - APS
The thermoelastic properties of tantalum have been investigated over its theoretical high-
pressure bcc solid phase (up to 26 000 K at 10 Mbar) using an advanced first-principles …
pressure bcc solid phase (up to 26 000 K at 10 Mbar) using an advanced first-principles …
Simulations of shocked methane including self-consistent semiclassical quantum nuclear effects
T Qi, EJ Reed - The Journal of Physical Chemistry A, 2012 - ACS Publications
A methodology is described for atomistic simulations of shock-compressed materials that
incorporates quantum nuclear effects on the fly. We introduce a modification of the …
incorporates quantum nuclear effects on the fly. We introduce a modification of the …
Modified embedded-atom method potential of niobium for studies on mechanical properties
Niobium (Nb) as a refractory metal has appealing mechanical properties due to high ductility
at room temperature. Density functional theory (DFT) calculations confirmed its intrinsic …
at room temperature. Density functional theory (DFT) calculations confirmed its intrinsic …