202 citations · 281 across the 6 of their papers we have counts for
7 papers · 1 filter
Bond-informed search for ordered configurations in multi-principal element alloys
Gaurav Arora, Alex Tai, Rodrigo Freitas +1
Ordered configurations in multi-principal element alloys (MPEAs) control their local structure and influence a broad range of mechanical and thermodynamic properties. Yet they are…
First-principles study of the energetics and the local chemical ordering of tungsten-based alloys
Yichen Qian, Mark R. Gilbert, Lucile Dezerald +2
Tungsten (W) is considered a leading candidate for structural and functional materials in future fusion energy devices. The most attractive properties of tungsten for magnetic and…
Accelerating the discovery of low-energy structure configurations: a computational approach that integrates first-principles calculations, Monte Carlo sampling, and Machine Learning
Md Rajib Khan Musa, Yichen Qian, Jie Peng +1
Finding Minimum Energy Configurations (MECs) is essential in fields such as physics, chemistry, and materials science, as they represent the most stable states of the systems. In p…
A phenomenological dislocation mobility law for bcc metals
Giacomo Po, Yinan Cui, David Rivera +4
Dislocation motion in body centered cubic (bcc) metals displays a number of specific features that result in a strong temperature dependence of the flow stress, and in shear deform…
Unraveling the temperature dependence of the yield strength in single-crystal tungsten using atomistically-informed crystal plasticity calculations
David Cereceda, Martin Diehl, Franz Roters +3
We use a physically-based crystal plasticity model to predict the yield strength of body-centered cubic (bcc) tungsten single crystals subjected to uniaxial loading. Our model capt…
Thermally-activated Non-Schmid Glide of Screw Dislocations in W using Atomistically-informed Kinetic Monte Carlo Simulations
Alexander Stukowski, David Cereceda, Thomas D. Swinburne +1
Thermally-activated $\small{\nicefrac{1}{2}}<111>$ screw dislocation motion is the controlling plastic mechanism at low temperatures in body-centered cubic (bcc) crystals. Motion p…
Assessment of interatomic potentials for atomistic analysis of static and dynamic properties of screw dislocations in W
David Cereceda, J. Manuel Perlado, Alexander Stukowski +4
Screw dislocations in bcc metals display non-planar cores at zero temperature which result in high lattice friction and thermally activated strain rate behavior. In bcc W, electron…