1.7k citations · 2.2k across the 20 of their papers we have counts for
6 papers · 1 filter
Pilot-waves and copilot-particles: A nonstochastic approach to objective wavefunction collapse
Axel van de Walle
We seek an extension to Schrodinger's equation that incorporates the macroscopic measurement-induced wavefunction collapse phenomenon. We find that a suitable hybrid between two le…
An epicycle method for elasticity limit calculations
Axel van de Walle, Sara Kadkhodaei, Ruoshi Sun +1
The task of finding the smallest energy needed to bring a solid to its onset of mechanical instability arises in many problems in materials science, from the determination of the e…
Using bond-length dependent transferable force constants to predict vibrational entropies in Au-Cu, Au-Pd, and Cu-Pd alloys
Eric J. Wu, Gerbrand Ceder, Axel van de Walle
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…
First-principles calculation of the effect of strain on the diffusion of Ge adatoms on Si and Ge (001) surfaces
A. van de Walle, M. Asta, P. W. Voorhees
First-principles calculations are used to calculate the strain dependencies of the binding and diffusion-activation energies for Ge adatoms on both Si(001) and Ge(001) surfaces. Ou…
The Alloy Theoretic Automated Toolkit: A User Guide
A. van de Walle, M. Asta, G. Ceder
Although the formalism that allows the calculation of alloy thermodynamic properties from first-principles has been known for decades, its practical implementation has so far remai…
Automating First-Principles Phase Diagram Calculations
A. van de Walle, G. Ceder
Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a ``virtual laboratory'', where materials c…