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This book is a unique reference work in the area of atomic-scale
simulation of glasses. For the first time, a highly selected panel
of about 20 researchers provides, in a single book, their views,
methodologies and applications on the use of molecular dynamics as
a tool to describe glassy materials. The book covers a wide range
of systems covering "traditional" network glasses, such as
chalcogenides and oxides, as well as glasses for applications in
the area of phase change materials. The novelty of this work is the
interplay between molecular dynamics methods (both at the classical
and first-principles level) and the structure of materials for
which, quite often, direct experimental structural information is
rather scarce or absent. The book features specific examples of how
quite subtle features of the structure of glasses can be unraveled
by relying on the predictive power of molecular dynamics, used in
connection with a realistic description of forces.
This book is a unique reference work in the area of atomic-scale
simulation of glasses. For the first time, a highly selected panel
of about 20 researchers provides, in a single book, their views,
methodologies and applications on the use of molecular dynamics as
a tool to describe glassy materials. The book covers a wide range
of systems covering "traditional" network glasses, such as
chalcogenides and oxides, as well as glasses for applications in
the area of phase change materials. The novelty of this work is the
interplay between molecular dynamics methods (both at the classical
and first-principles level) and the structure of materials for
which, quite often, direct experimental structural information is
rather scarce or absent. The book features specific examples of how
quite subtle features of the structure of glasses can be unraveled
by relying on the predictive power of molecular dynamics, used in
connection with a realistic description of forces.
Understanding the structural organization of materials at the
atomic scale is a lo- standing challenge of condensed matter
physics and chemistry. By reducing the size of synthesized systems
down to the nanometer, or by constructing them as collection of
nanoscale size constitutive units, researchers are faced with the
task of going beyond models and interpretations based on bulk
behavior. Among the wealth of new materials having in common a
"nanoscale" ngerprint, one can encounter systems intrinsically
extending to a few nanometers (clusters of various compo- tions),
systems featuring at least one spatial dimension not repeated
periodically in space and assemblies of nanoscale grains forming
extended compounds. For all these cases, there is a compelling need
of an atomic-scale information combining knowledge of the topology
of the system and of its bonding behavior, based on the electronic
structure and its interplay with the atomic con gurations. Recent
dev- opments in computer architectures and progresses in available
computational power have made possible the practical realization of
a paradygma that appeared totally unrealistic at the outset of
computer simulations in materials science. This consists inbeing
able to parallel (at least inprinciple) any experimental effort by
asimulation counterpart, this occurring at the scale most
appropriate to complement and enrich the experiment.
Understanding the structural organization of materials at the
atomic scale is a lo- standing challenge of condensed matter
physics and chemistry. By reducing the size of synthesized systems
down to the nanometer, or by constructing them as collection of
nanoscale size constitutive units, researchers are faced with the
task of going beyond models and interpretations based on bulk
behavior. Among the wealth of new materials having in common a
"nanoscale" ngerprint, one can encounter systems intrinsically
extending to a few nanometers (clusters of various compo- tions),
systems featuring at least one spatial dimension not repeated
periodically in space and assemblies of nanoscale grains forming
extended compounds. For all these cases, there is a compelling need
of an atomic-scale information combining knowledge of the topology
of the system and of its bonding behavior, based on the electronic
structure and its interplay with the atomic con gurations. Recent
dev- opments in computer architectures and progresses in available
computational power have made possible the practical realization of
a paradygma that appeared totally unrealistic at the outset of
computer simulations in materials science. This consists inbeing
able to parallel (at least inprinciple) any experimental effort by
asimulation counterpart, this occurring at the scale most
appropriate to complement and enrich the experiment.
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