|
The new version of the SGTE Casebook has now
been published including a number of contributions from NPL.
The first edition of the book was published in
1996 and showed how thermodynamic calculations can be used as a basic
tool in the development and optimisation of materials and processes of
many different types. Since then the field of 'computational chemistry'
has exploded
as the reliability and scope of commercial databases have grown, as
software packages have been developed
to cover kinetic considerations and as more scientists have been
acquainted with the potential that the field offers
for understanding and modelling industrial and environmental processes.
The examples covered in this much expanded
book are, to a large extent, real case studies dealt with by members of
SGTE and their collaborators in the course
of their work.
Applications covered by the book include the
analysis of hot salt and other types of high temperature corrosion,
understanding the loss of corrosion resistance in stainless and other
types of steel, the processing of steels,
as well as the use of thermodynamics to improve the functionality of
materials for microelectronics and
lighting applications, and in the analysis of nucelar safety issues.
New case studies also illustrate applications
to kinetically-controlled processes such as the solidification and heat
treatment of alloys as well as the
production of silicon and titanium oxide pigment.
Part
I: Theoretical
background
·
Basic
thermochemical
relationships
·
Models
and data
·
Phase
diagrams
·
Summarising
mathematical
relationships between the Gibbs energy and other thermodynamic
information
Part
II: Applications in
material science and processes
·
Hot
salt corrosion of
superalloys
·
Computer-assisted
development of high-speed steels
·
Using
calculated phase
diagrams in the selection of the composition of cemented WC tools with
a
Co–Fe–Ni binder phase
·
Prediction
of loss of
corrosion resistance in austenitic stainless steels
·
Prediction
of a
quasiternary section of a quaternary phase diagram
·
Hot
isostatic pressing of
Al–Ni alloys
·
Thermodynamics
in
microelectronics
·
Calculation
of the phase
diagrams of the MgO–FeO–Al2O3–SiO2
system
at high pressures and temperatures: application
to the mineral structure of the earth’s mantle transition zone
·
Calculation
of the
concentration of iron and copper ions in aqueous sulphuric acid
solutions as
functions of the electrode potential
·
Thermochemical
conditions
for the production of low-carbon stainless steels
·
Interpretation
of complex
thermochemical phenomena in severe nuclear accidents using a
thermodynamic
approach
·
Nuclide
distribution
between steelmaking phases upon melting of sealed radioactive sources
hidden in
scrap
·
Pyrometallurgy
of
copper–nickel–iron sulphide ores: the calculation
of the distribution of
components between matte, slag, alloy and gas phases
·
High-temperature
corrosion
of SiC in hydrogen–oxygen environments
·
The
carbon potential during
the heat treatment of steel
·
Preventing
clogging in a
continuous casting process
·
Evaluation
of the EMF from
a potential phase diagram for a quaternary system
·
Application
of the phase
rule to the equilibria in the system Ca–C–O
·
Thermodynamic
prediction of
the risk of hot corrosion in gas turbines
·
The
potential use of
thermodynamic calculations for the prediction of metastable phase
ranges
resulting from mechanical alloying
·
Adiabatic
and
quasi-adiabatic transformations
·
Inclusion
cleanness in
calcium-treated steel grades
·
Heat
balances and CP-calculations
·
The
industrial
glass-melting process
·
Relevance
of thermodynamic
key data for the development of high-temperature gas discharge light
sources
·
The
prediction of mercury
vapour pressures above amalgams for use in fluorescent lamps
·
Modelling
cements in an
aqueous environment at elevated temperatures
Part
III: Process
modelling–theoretical background
·
Introduction
·
The
Gulliver–Scheil method
for the calculation of solidification paths
·
Diffusion
in multicomponent
phases
·
Simulation
of dynamic and
steady-state processes
·
Setting
kinetic controls
for complex equilibrium calculations
Part
IV: Process
modelling–application cases
·
Calculations
of
solidification paths for multicomponent systems
·
Multicomponent
diffusion in
compound steel
·
Melting
of a tool steel
·
Microstructure
of a
five-component Ni-base model alloy: experiments and simulation
·
Production
of
metallurgical-grade silicon in an electric arc furnace
·
Computational
phase studies
in commercial aluminium and magnesium alloys
·
Non-equilibrium
modelling
for the Linz–Donawitz converter
·
Modelling
TiO2 production
by explicit use of reaction kinetics
·
Thermodynamic
modelling of
processes during hot corrosion of heat exchanger components
|
