Monte Carlo Simulations of Phase Transformations in Fe-Cr Alloys

1992 ◽  
Vol 291 ◽  
Author(s):  
L. Reinhard ◽  
P. E. A. Turchi
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Phase Transformations ◽  
Phase Stability ◽  
First Principles ◽  
Diffuse Scattering ◽  
Scattering Data ◽  
Stability Properties ◽  
Energy Parameters ◽  
Random State

ABSTRACTPhase stability properties of bcc based Fe-Cr alloys are examined in the framework of the first-principles KKR-CPA-GPM formalism and Monte Carlo simulations. For Fe-rich alloys, ordered configurations are found stable with respect to the random state of the alloy, but unstable with respect to the pure Fe and Cr metals. The results are compared with the ones obtained by using energy parameters extracted from experimental diffuse scattering data.

Phase stability of the monolayer Si1-xGex with Dirac cone

Nanoscale ◽  
2021 ◽  
Author(s):  
Xiaoyang Ma ◽  
Tong Yang ◽  
Dechun Li ◽  
Y. P. Feng
Keyword(s):  
Phase Diagram ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Phase Stability ◽  
Cluster Expansion ◽  
First Principles ◽  
Temperature Phase ◽  
Two Dimensional ◽  
Dirac Cone ◽  
Temperature Phase Diagram

Phase stability and electronic properties of two-dimensional Si1-xGex alloys are investigated via the first-principles method in combination with the cluster expansion and Monte Carlo simulations. The calculated composition-temperature phase diagram...

scholarly journals The effect of ionic defect interactions on the hydration of yttrium-doped barium zirconate

2021 ◽  
Author(s):  
Sebastian Eisele ◽  
Fabian M. Draber ◽  
Steffen Grieshammer
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
First Principles ◽  
Barium Zirconate ◽  
First Principles Calculations ◽  
Defect Interactions ◽  
The Impact ◽  
Ionic Defect

First principles calculations and Monte Carlo simulations reveal the impact of defect interactions on the hydration of barium-zirconate.

scholarly journals Monte Carlo simulations and n-p differential scattering data measured with Proton Recoil Telescopes

2020 ◽  
Vol 239 ◽  
pp. 01024
Author(s):  
N. Terranova ◽  
O. Aberle ◽  
V. Alcayne ◽  
S. Amaducci ◽  
J. Andrzejewski ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Cross Section ◽  
Fission Cross Section ◽  
Particle Identification ◽  
Scattering Data ◽  
Section Data ◽  
Technology Applications ◽  
Primary Reference ◽  
Proton Recoil

The neutron-induced fission cross section of 235U, a standard at thermal energy and between 0.15 MeV and 200 MeV, plays a crucial role in nuclear technology applications. The long-standing need of improving cross section data above 20 MeV and the lack of experimental data above 200 MeV motivated a new experimental campaign at the n_TOF facility at CERN. The measurement has been performed in 2018 at the experimental area 1 (EAR1), located at 185 m from the neutron-producing target (the experiment is presented by A. Manna et al. in a contribution to this conference). The 235U(n,f) cross section from 20 MeV up to about 1 GeV has been measured relative to the 1H(n,n)1H reaction, which is considered the primary reference in this energy region. The neutron flux impinging on the 235U sample (a key quantity for determining the fission events) has been obtained by detecting recoil protons originating from n-p scattering in a C2H4 sample. Two Proton Recoil Telescopes (PRT), consisting of several layers of solid-state detectors and fast plastic scintillators, have been located at proton scattering angles of 25.07° and 20.32°, out of the neutron beam. The PRTs exploit the ΔE-E technique for particle identification, a basic requirement for the rejection of charged particles from neutron-induced reactions in carbon. Extensive Monte Carlo simulations were performed to characterize proton transport through the different slabs of silicon and scintillation detectors, to optimize the experimental set-up and to deduce the efficiency of the whole PRT detector. In this work we compare measured data collected with the PRTs with a full Monte Carlo simulation based on the Geant-4 toolkit.

scholarly journals Monte Carlo analysis of neutron diffuse scattering data

2006 ◽  
Vol 385-386 ◽  
pp. 1352-1354 ◽  
Author(s):  
D.J. Goossens ◽  
A.P. Heerdegen ◽  
T.R. Welberry ◽  
M.J. Gutmann
Keyword(s):  
Monte Carlo ◽  
Diffuse Scattering ◽  
Monte Carlo Analysis ◽  
Scattering Data

Simulations of hydrogen sorption in rht-MOF-1: identifying the binding sites through explicit polarization and quantum rotation calculations

2014 ◽  
Vol 2 (7) ◽  
pp. 2088-2100 ◽  
Author(s):  
Tony Pham ◽  
Katherine A. Forrest ◽  
Adam Hogan ◽  
Keith McLaughlin ◽  
Jonathan L. Belof ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Binding Sites ◽  
Inelastic Neutron Scattering ◽  
Metal Organic Framework ◽  
Inelastic Neutron ◽  
Scattering Data ◽  
Grand Canonical Monte Carlo ◽  
Metal Organic ◽  
Grand Canonical

Grand canonical Monte Carlo simulations of H2 sorption were performed in the metal–organic framework rht-MOF-1. The binding sites were revealed by combining simulation and inelastic neutron scattering data.

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