First-principles calculations and CALPHAD modeling of thermodynamics
ZK Liu - Journal of phase equilibria and diffusion, 2009 - Springer
Thermodynamics is the key component of materials science and engineering. The
manifestation of thermodynamics is typically represented by phase diagrams, traditionally for …
manifestation of thermodynamics is typically represented by phase diagrams, traditionally for …
Efficient alloy design of Sr-modified A356 alloys driven by computational thermodynamics and machine learning
A356 alloys are widely used in industries due to their excellent comprehensive performance.
Sr is usually added in A356 alloys to improve their mechanical properties. There have been …
Sr is usually added in A356 alloys to improve their mechanical properties. There have been …
First-principles calculation of structural energetics of Al–TM (TM= Ti, Zr, Hf) intermetallics
G Ghosh, M Asta - Acta Materialia, 2005 - Elsevier
The total energies and equilibrium cohesive properties of 69 intermetallics in the Al–TM
(TM= Ti, Zr and Hf) systems are calculated from first-principles employing electronic density …
(TM= Ti, Zr and Hf) systems are calculated from first-principles employing electronic density …
First-principles prediction of a ground state crystal structure of magnesium borohydride
Abstract Mg (BH 4) 2 contains a large amount of hydrogen by weight and by volume, but its
promise as a candidate for hydrogen storage is dependent on the currently unknown …
promise as a candidate for hydrogen storage is dependent on the currently unknown …
[HTML][HTML] Computer alloy design of Ti modified Al-Si-Mg-Sr casting alloys for achieving simultaneous enhancement in strength and ductility
In this paper, an efficient design of a Ti-modified Al-Si-Mg-Sr casting alloy with
simultaneously enhanced strength and ductility was achieved by integrating computational …
simultaneously enhanced strength and ductility was achieved by integrating computational …
First-principles calculations of structural energetics of Cu–TM (TM= Ti, Zr, Hf) intermetallics
G Ghosh - Acta materialia, 2007 - Elsevier
A systematic and comprehensive study of cohesive properties of Cu–TM (TM= Ti, Zr, Hf)
intermetallics is carried out using a first-principles method. Specifically, the total energies …
intermetallics is carried out using a first-principles method. Specifically, the total energies …
First-principles calculations of binary Al compounds: Enthalpies of formation and elastic properties
Systematic first-principles calculations of energy vs. volume (E–V) and single crystal elastic
stiffness constants (cij's) have been performed for 50 Al binary compounds in the Al–X (X …
stiffness constants (cij's) have been performed for 50 Al binary compounds in the Al–X (X …
Discovery of novel hydrogen storage materials: an atomic scale computational approach
Practical hydrogen storage for mobile applications requires materials that exhibit high
hydrogen densities, low decomposition temperatures, and fast kinetics for absorption and …
hydrogen densities, low decomposition temperatures, and fast kinetics for absorption and …
High-throughput crystal structure solution using prototypes
Databases of density functional theory (DFT) calculations, such as the Open Quantum
Materials Database (OQMD), have paved the way for accelerated materials discovery. DFT …
Materials Database (OQMD), have paved the way for accelerated materials discovery. DFT …
Ab initio thermodynamic properties of stoichiometric phases in the Ni–Al system
In this work the thermodynamic properties of Al, Ni, NiAl and Ni3Al were obtained through ab
initio methods. Through the use of density functional theory within the generalized gradient …
initio methods. Through the use of density functional theory within the generalized gradient …