The Interfacial Structure and Bonding Properties of the Al(111)/CrB2(0001) Interface: Insights for Advanced Al-Based Composites
Nanomaterials,
Journal Year:
2025,
Volume and Issue:
15(7), P. 529 - 529
Published: March 31, 2025
This
research
focuses
on
the
structural
and
bonding
characteristics
of
Al(111)/CrB2(0001)
interface,
aiming
to
clarify
adhesion
mechanisms
CrB2
coatings
aluminum
composites.
Utilizing
first-principles
calculations
grounded
in
density
functional
theory
(DFT),
we
systematically
examined
interfacial
properties
both
clean
doped
systems.
And
key
aspects
such
as
binding
energy,
electron
distribution,
chemical
types
were
thoroughly
evaluated.
The
results
demonstrate
that
Cr-terminated
HCP
stacking
arrangement
at
interface
achieves
maximum
work
minimal
energy.
is
primarily
due
strong
covalent
interactions
between
Al-p
Cr-p
orbitals,
which
contribute
exceptional
strength
stability.
Furthermore,
incorporation
Fe,
Mg,
Mn
not
only
markedly
improves
working
but
also
effectively
lowers
energy
for
configuration.
phenomenon
significantly
enhances
overall
performance
Al/CrB2
system.
Conversely,
addition
Cu,
Zn,
Si
leads
an
increase
negatively
impacting
quality.
Analysis
energies
revealed
a
consistent
trend
among
elements:
Fe
>
Mg
Zn
Cu.
These
findings
offer
valuable
guidance
design
optimization
Al-based
surface
with
improved
performance.
Language: Английский
Formation of eta phase during aging at 750–850 °C for Ni-base superalloys with different Ti/Al ratios
Calphad,
Journal Year:
2024,
Volume and Issue:
87, P. 102743 - 102743
Published: Sept. 10, 2024
Language: Английский
First-principles thermodynamic modeling for the Al-nb-ni ternary system
Science and Technology of Advanced Materials Methods,
Journal Year:
2024,
Volume and Issue:
4(1)
Published: Oct. 23, 2024
In
CALPHAD
methodology,
used
for
thermodynamic
database
construction,
the
first-principles
calculations
based
on
density
functional
theory
have
increasingly
become
important
tool
to
provide
an
input
data
assessing
database.
As
advancement
in
computational
power,
it
is
evident
that
has
integral
part
determining
properties
of
phases
within
multi-component
system
than
time
consuming
and
costly
experimental
procedures.
The
alloys
development
process
can
be
significantly
accelerated,
especially
complex
systems.
With
both
end-members
descriptions
interaction
parameters,
Al-Nb-Ni
ternary
construction
rapidly
established.
Without
relying
any
solid-state
phases,
exhibits
most
features
comparing
with
phase
diagram
Language: Английский