Building effective models from sparse but precise data (2009)
Cockayne, Eric, Van De Walle, Axel
A common approach in computational science is to use a set of of highly precise but expensive calculations to parameterize a model that allows less precise, but more rapid calculations on larger...
A number of new functionalities have been added to the Alloy Theoretic Automated Toolkit (ATAT) since it was last reviewed in this journal in 2002. ATAT can now handle multicomponent multisublattice...
Tiwary, Pratyush, Van De Walle, Axel, Grønbech-Jensen, Niels
We provide a methodology for generating interatomic potentials for use in classical molecular dynamics simulations of atomistic phenomena occurring at energy scales ranging from lattice vibrations to...
A number of new functionalities have been added to the Alloy Theoretic Automated Toolkit (ATAT) since it was last reviewed in this journal in 2002. ATAT can now handle multicomponent multisublattice...
First-principles study of ternary fcc solution phases from special quasirandom structures (2007)
Shin, Dongwon, Van De Walle, Axel, Wang, Yi, Liu, Zi-Kui
In the present work, ternary special quasirandom structures (SQSs) for a fcc solid solution phase are generated at different compositions, xA=xB=xC=(1/3) and xA=(1/2), xB=xC=(1/4), whose correlation...
First-principles study of ternary fcc solution phases from special quasirandom structures (2007)
Shin, Dongwon, Van De Walle, Axel, Wang, Yi, Liu, Zi-Kui
In the present work, ternary Special Quasirandom Structures (SQSs) for a fcc solid solution phase are generated at different compositions, $x_A=x_B=x_C=\tfrac{1}{3}$ and $x_A=\tfrac{1}{2}$,...
Thermodynamic properties of binary HCP solution phases from special quasirandom structures (2007)
Shin, Dongwon, Arróyave, Raymundo, Liu, Zi-Kui, Van De Walle, Axel
Three different special quasirandom structures (SQS) of the substitutional hcp $A_{1-x}B_x$ binary random solutions ($x=0.25$, 0.5, and 0.75) are presented. These structures are able to mimic the...
Ghosh, Gautam, Van De Walle, Axel, Asta, Mark
The thermodynamic and mechanical stability of intermetallic phases in the Al3Ti-Zn3Ti pseudobinary alloy system is investigated from first-principles total energy calculations through electronic...
Thermodynamic properties of binary hcp solution phases from special quasirandom structures (2006)
Shin, Dongwon, Arróyave, Raymundo, Liu, Zi-Kui, Van De Walle, Axel
Three different special quasirandom structures (SQS's) of the substitutional hcp A1–xBx binary random solutions (x=0.25, 0.5, and 0.75) are presented. These structures are able to mimic the most...
First-principles study of magnetism in spinel MnO2 (2003)
Morgan, Dane, Wang, Billie, Ceder, Gerbrand, Van De Walle, Axel
First-principles electronic structure methods have been used to calculate the ground state, transition temperature, and thermodynamic properties of magnetic excitations in spinel MnO2. The magnetic...
Wu, Eric J., Ceder, Gerbrand, Van De Walle, Axel
A model is tested to rapidly evaluate the vibrational properties of alloys with site disorder. It is shown that length-dependent transferable force constants exist, and can be used to accurately...
Vibrational thermodynamics: coupling of chemical order and size effects (2002)
Van De Walle, Axel, Morgan, Dane, Wu, Eric, Ceder, Gerbrand
We study the effects of vibrations in the Pd₃ system using first-principles pseudopotential calculations. We find that upon disordering from the DO₂₂ phase, the decreases by 0.07kB. We explain...
Vibrational thermodynamics: coupling of chemical order and size effects (2002)
Van De Walle, Axel, Morgan, Dane, Wu, Eric, Ceder, Gerbrand
We study the effects of vibrations in the Pd₃ system using first-principles pseudopotential calculations. We find that upon disordering from the DO₂₂ phase, the decreases by 0.07kB. We explain...