8k citations
- California Institute of TechnologyUS2k papers
- Centre National de la Recherche ScientifiqueFR2k papers
- University of Tennessee at KnoxvilleUS2k papers
- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR1.9k papers
- University of Maryland, College ParkUS1.9k papers
- University of Colorado BoulderUS1.9k papers
- Massachusetts Institute of TechnologyUS1.9k papers
- The Ohio State UniversityUS1.8k papers
- Institut National de Physique Nucléaire et de Physique des ParticulesFR1.8k papers
- University of California, RiversideUS1.8k papers
- University of Wisconsin–MadisonUS1.8k papers
- Princeton UniversityUS1.7k papers
11 papers · 2 filters
Quantum effects on dislocation motion from Ring-Polymer Molecular Dynamics
Rodrigo Freitas, Mark Asta, Vasily V. Bulatov
Quantum motion of atoms known as zero-point vibrations is recognized to be important at low temperatures in condensed matter systems comprised of light atoms or ions, affecting suc…
Grain boundary phases in bcc metals
T. Frolov, W. Setyawan, R. J. Kurtz +4
We report a computational discovery of novel grain boundary structures and multiple grain boundary phases in elemental bcc tungsten. While grain boundary structures created by the…
Mechanical Switching of Nanoscale Multiferroic Phase Boundaries
Yong-Jun Li, Jian-Jun Wang, Jian-Chao Ye +13
Tuning the lattice degree of freedom in nanoscale functional crystals is critical to exploit the emerging functionalities such as piezoelectricity, shape-memory effect, or piezomag…
Prediction of a new efficient permanent magnet SmCoNiFe3
P. Söderlind, A. Landa, I. L. M. Locht +7
We propose a new efficient permanent magnet, SmCoNiFe3, that is a breakthrough development of the well-known SmCo5 prototype. More modern neodymium magnets of the Nd-Fe-B type have…
Coupled Electron-Ion Monte Carlo simulation of hydrogen molecular crystals
Giovanni Rillo, Miguel A. Morales, David M. Ceperley +1
We performed simulations for solid molecular hydrogen at high pressures (250GPaP500GPa) along two isotherms at T=200 K (phases III and VI) and at T=414 K (phase IV). At…
Predicting phase behavior of grain boundaries with evolutionary search and machine learning
Qiang Zhu, Amit Samanta, Bingxi Li +2
The study of grain boundary phase transitions is an emerging field until recently dominated by experiments. The major bottleneck in exploration of this phenomenon with atomistic mo…