1k citations · 2.4k across the 15 of their papers we have counts for
16 papers
Magnetic Contributions to Phase Stability in the Co-Ni Binary: A First-Principles CALPHAD Study
Prajna Jalagam, Zhigang Wu, John Lawson +1
We propose a simple method to employ ab-initio calculations to determine magnetic contributions to free energy of alloys. Validation on the Co-Ni binary demonstrates that this ab i…
Special Glass Structures for First Principles Studies of Bulk Metallic Glasses
Siya Zhu, Jan Schroers, Stefano Curtarolo +2
The atomic-level structure of bulk metallic glasses is a key determinant of their properties. An accurate representation of amorphous systems in computational studies has tradition…
aflow++: a C++ framework for autonomous materials design
C. Oses, M. Esters, D. Hicks +17
The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades,…
Re-entrant melting of sodium, magnesium, and aluminum: General trend
Qi-Jun Hong, Axel van de Walle
Re-entrant melting (in which a substance's melting point starts to decrease beyond a certain pressure) is believed to be an unusual phenomenon. Among the elements, it has so far on…
Accelerated Molecular Dynamics through stochastic iterations to strengthen yield of path hopping over upper states (SISYPHUS)
Pratyush Tiwary, Axel van de Walle
We present a new method, called SISYPHUS (Stochastic Iterations to Strengthen Yield of Path Hopping over Upper States), for extending accessible time-scales in atomistic simulation…
Ab initio thermodynamics of intrinsic oxygen vacancies in ceria
Chirranjeevi Balaji Gopal, Axel van de Walle
Nonstoichiometric ceria(CeO) is a candidate reaction medium to facilitate two step water splitting cycles and generate hydrogen. Improving upon its thermodynamic suitabilit…
Intrinsic Defects and Dopability of Zinc Phosphide
Steven Demers, Axel van de Walle
Zinc Phosphide () could be the basis for cheap and highly efficient solar cells. Its use in this regard is limited by the difficulty in n-type doping the material. In an e…
Realistic time-scale fully atomistic simulations of surface nucleation of dislocations in pristine nanopillars
Pratyush Tiwary, Axel van de Walle
We use our recently proposed accelerated dynamics algorithm (Tiwary & van de Walle, 2011) to calculate temperature and stress dependence of activation free energy for surface nucle…
First Principles Phase Diagram Calculations for the Octahedral-Interstitial System ZrO,
Benjamin P. Burton, Axel van de Walle, Harold T. Stokes
First principles based phase diagram calculations were performed for the octahedral-interstitial solid solution system αZrOX (αZr[ ]_(1-X)OX; [ ]=Vacancy; 0 \leq X \leq 1/2). The c…
Hybrid deterministic and stochastic approach for efficient atomistic simulations at long time scales
Pratyush Tiwary, Axel van de Walle
We propose a hybrid deterministic and stochastic approach to achieve extended time scales in atomistic simulations that combines the strengths of molecular dynamics (MD) and Monte…
Building effective models from sparse but precise data
Eric Cockayne, Axel van de Walle
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 calculat…
Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit
Axel van de Walle
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 multicompone…
Surface segregation in nanoparticles from first principles
Roman V. Chepulskii, W. H. Butler, A. van de Walle +1
FePt nanoparticles are known to exhibit reduced L1 order with decreasing particle size. The reduction in order reduces the magnetic anisotropy and the thermal stability of the…
First-Principles Investigation of Perfect and Diffuse Anti-Phase Boundaries in HCP-Based Ti-Al Alloys
A. van de Walle, M. Asta
First-principles thermodynamic models based on the cluster expansion formalism, monte-carlo simulations and quantum-mechanical total energy calculations are employed to compute sho…
Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic
A. van de Walle, M. Asta
Monte Carlo (MC) simulations of lattice models are a widely used way to compute thermodynamic properties of substitutional alloys. A limitation to their more widespread use is the…
The Effect of Lattice Vibrations on Substitutional Alloy Thermodynamics
A. van de Walle, G. Ceder
A longstanding limitation of first-principles calculations of substitutional alloy phase diagrams is the difficulty to account for lattice vibrations. A survey of the theoretical a…