477 research outputs found
Ab initio quality neural-network potential for sodium
An interatomic potential for high-pressure high-temperature (HPHT)
crystalline and liquid phases of sodium is created using a neural-network (NN)
representation of the ab initio potential energy surface. It is demonstrated
that the NN potential provides an ab initio quality description of multiple
properties of liquid sodium and bcc, fcc, cI16 crystal phases in the P-T region
up to 120 GPa and 1200 K. The unique combination of computational efficiency of
the NN potential and its ability to reproduce quantitatively experimental
properties of sodium in the wide P-T range enables molecular dynamics
simulations of physicochemical processes in HPHT sodium of unprecedented
quality.Comment: 8 pages, 11 figures, 2 table
Microscopic origins of the anomalous melting behaviour of high-pressure sodium
Recent experiments have shown that sodium, a prototype simple metal at
ambient conditions, exhibits unexpected complexity under high pressure. One of
the most puzzling phenomena in the behaviour of dense sodium is the
pressure-induced drop in its melting temperature, which extends from 1000 K at
~30GPa to as low as room temperature at ~120GPa. Despite significant
theoretical effort to understand the anomalous melting its origins have
remained unclear. In this work, we reconstruct the sodium phase diagram using
an ab-initio-quality neural-network potential. We demonstrate that the
reentrant behaviour results from the screening of interionic interactions by
conduction electrons, which at high pressure induces a softening in the
short-range repulsion. It is expected that such an effect plays an important
role in governing the behaviour of a wide range of metals and alloys.Comment: 5 pages, 4 figures, 30 references, supplementary informatio
Cold spray deposition of metallic-UHTC composites
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Atomic-scale representation and statistical learning of tensorial properties
This chapter discusses the importance of incorporating three-dimensional
symmetries in the context of statistical learning models geared towards the
interpolation of the tensorial properties of atomic-scale structures. We focus
on Gaussian process regression, and in particular on the construction of
structural representations, and the associated kernel functions, that are
endowed with the geometric covariance properties compatible with those of the
learning targets. We summarize the general formulation of such a
symmetry-adapted Gaussian process regression model, and how it can be
implemented based on a scheme that generalizes the popular smooth overlap of
atomic positions representation. We give examples of the performance of this
framework when learning the polarizability and the ground-state electron
density of a molecule
Developing an interatomic potential for martensitic phase transformations in zirconium by machine learning
Interatomic potentials: predicting phase transformations in zirconium Machine learning leads to a new interatomic potential for zirconium that can predict phase transformations. A team led by Hongxian Zong at Xi’an Jiaotong University, China, and Turab Lookman at Los Alamos National Laboratory, U.S.A, used a Gaussian-type machine learning approach to produce an interatomic potential that predicted phase transformations in zirconium. They expressed each atomic energy contribution via changes in the local atomic environment, such as bond length, shape, and volume. The resulting machine-learning potential successfully described pure zirconium’s physical properties. When used in molecular dynamics simulations, it predicted a zirconium phase diagram as a function of both temperature and pressure that agreed well with previous experiments and simulations. Developing learnt interatomic potentials in phase-transforming systems could help us better simulate complex systems
Electric charge fluctuations in central Pb+Pb collisions at 20, 30, 40, 80 and 158 AGeV
Results are presented on event-by-event electric charge fluctuations in
central Pb+Pb collisions at 20, 30, 40, 80 and 158 AGeV. The observed
fluctuations are close to those expected for a gas of pions correlated by
global charge conservation only. These fluctuations are considerably larger
than those calculated for an ideal gas of deconfined quarks and gluons. The
present measurements do not necessarily exclude reduced fluctuations from a
quark-gluon plasma because these might be masked by contributions from
resonance decays.Comment: 19 pages, 8 figure
Transverse Momentum Fluctuations in Nuclear Collisions at 158 AGeV
Results are presented on event-by-event fluctuations in transverse momentum
of charged particles, produced at forward rapidities in p+p, C+C, Si+Si and
Pb+Pb collisions at 158 AGeV. Three different characteristics are discussed:
the average transverse momentum of the event, the Phi_pT fluctuation measure
and two-particle transverse momentum correlations. In the kinematic region
explored, the dynamical fluctuations are found to be small. However, a
significant system size dependence of Phi_pT is observed, with the largest
value measured in peripheral Pb+Pb interactions. The data are compared with
predictions of several models.Comment: will be submitted to Phys. Rev.
Strangeness from 20 AGeV to 158 AGeV
New results from the energy scan programme of NA49, in particular kaon
production at 30 AGeV and phi production at 40 and 80 AGeV are presented. The
K+/pi+ ratio shows a pronounced maximum at 30 AGeV; the kaon slope parameters
are constant at SPS energies. Both findings support the scenario of a phase
transition at about 30 AGeV beam energy. The phi/pi ratio increases smoothly
with beam energy, showing an energy dependence similar to K-/pi-. The measured
particle yields can be reproduced by a hadron gas model, with chemical
freeze-out parameters on a smooth curve in the T-muB plane. The transverse
spectra can be understood as resulting from a rapidly expanding, locally
equilibrated source. No evidence for an earlier kinetic decoupling of heavy
hyperons is found.Comment: Contribution to the proceedings of "Strangeness in Quark Matter 2003"
(March 2003, Atlantic Beach NC, USA), to be published in Journal of Physics
G. 11 pages, 14 figure
Results on correlations and fluctuations from NA49
The large acceptance and high momentum resolution as well as the significant
particle identification capabilities of the NA49 experiment at the CERN SPS
allow for a broad study of fluctuations and correlations in hadronic
interactions. In the first part recent results on event-by-event charge and p_t
fluctuations are presented. Charge fluctuations in central Pb+Pb reactions are
investigated at three different beam energies (40, 80, and 158 AGeV), while for
the p_t fluctuations the focus is put on the system size dependence at 158
AGeV. In the second part recent results on Bose Einstein correlations of h-h-
pairs in minimum bias Pb+Pb reactions at 40 and 158 AGeV, as well as of K+K+
and K-K- pairs in central Pb+Pb collisions at 158 AGeV are shown. Additionally,
other types of two particle correlations, namely pi p, Lambda p, and Lambda
Lambda correlations, have been measured by the NA49 experiment. Finally,
results on the energy and system size dependence of deuteron coalescence are
discussed.Comment: 10 pages, 12 figures, Presented at Quark Matter 2002, Nantes, France,
Corrected error in Eq.
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