205 citations · 2k across the 71 of their papers we have counts for
71 papers
Quasicrystal structure prediction: A review
Michael Widom, Marek Mihalkovic
Predicting quasicrystal structures is a multifaceted problem that can involve predicting a previously unknown phase, predicting the structure of an experimentally observed phase, o…
Formation enthalpies of Al-Mn-Pd and the structure of the -AlMnPd quasicrystal
Marek Mihalkovic, Michael Widom
This paper reports formation enthalpies of phases in the Al-Mn-Pd ternary alloy system as calculated from first principles using electronic density functional theory. We consider a…
Interaction models and configurational entropies of binary MoTa and the MoNbTaW high entropy alloy
Andrew D. Kim, Michael Widom
We introduce a simplified method to model the interatomic interactions of high entropy alloys based on a lookup table of cluster energies. These interactions are employed in replic…
Analysis of ab-initio total energies obtained by different DFT implementations
Vishnu Raghuraman, Yang Wang, Michael Widom
Ab-initio crystal structure prediction depends on accurate calculation of the energies of competing structures. Many DFT codes are available that utilize different approaches to so…
Vibrational entropy of crystalline solids from covariance of atomic displacements
Yang Huang, Michael Widom
The vibrational entropy of a solid at finite temperature is investigated from the perspective of information theory. Ab initio molecular dynamics (AIMD) simulations generate ensemb…
Nonlinear deformation and elasticity of BCC refractory metals and alloys
Vishnu Raghuraman, Michael Widom, Michael C. Gao
Application of isotropic pressure or uniaxial strain alters the elastic properties of materials; sufficiently large strains can drive structural transformations. Linear elasticity…