Development of a deep machine learning interatomic potential for metalloid-containing Pd-Si compounds
Tongqi Wen, Cai-Zhuang Wang, M. J. Kramer, Yang Sun, Beilin Ye, Haidi Wang, Xueyuan Liu, Chao Zhang, Feng Zhang, Kai-Ming Ho, and Nan Wang
Phys. Rev. B 100, 174101 (2019) - Published 4 November, 2019
Ab initio study of pressure-driven phase transition in and
Yueshao Zheng, Xing-xing Jiang, Xiong-xiong Xue, Jiayu Dai, and Yexin Feng
Phys. Rev. B 100, 174102 (2019) - Published 4 November, 2019
Imaging crystal stress in diamond using ensembles of nitrogen-vacancy centers
P. Kehayias, M. J. Turner, R. Trubko, J. M. Schloss, C. A. Hart, M. Wesson, D. R. Glenn, and R. L. Walsworth
Phys. Rev. B 100, 174103 (2019) - Published 11 November, 2019
Phase diagram of uranium from ab initio calculations and machine learning
Ivan A. Kruglov, Alexey Yanilkin, Artem R. Oganov, and Pavel Korotaev
Phys. Rev. B 100, 174104 (2019) - Published 12 November, 2019
Ab initio study of metallic aluminum hydrides at high pressures
Kazutaka Abe
Phys. Rev. B 100, 174105 (2019) - Published 13 November, 2019
Determining surface phase diagrams including anharmonic effects
Yuanyuan Zhou, Matthias Scheffler, and Luca M. Ghiringhelli
Phys. Rev. B 100, 174106 (2019) - Published 14 November, 2019
A prerequisite for analyzing and understanding the electronic properties and the function of surfaces is the detailed knowledge of their structure under realistic conditions. The authors have developed a replica-exchange grand-canonical algorithm, enabling the unbiased calculation of pressure-temperature phase diagrams of surfaces or clusters in reactive atmospheres including anharmonic effects. Moreover, the multicanonical sampling yields the p-T dependence (map) of all equilibrium observables, such as the radial distribution function, which can be measured within the given model Hamiltonian.
Equation of state of hexagonal-close-packed rhenium in the terapascal regime
G. L. Rech, J. E. Zorzi, and C. A. Perottoni
Phys. Rev. B 100, 174107 (2019) - Published 19 November, 2019
Observation of low-temperature magnetomechanic effects in crystalline resonant phonon cavities
Maxim Goryachev, Serge Galliou, and Michael E. Tobar
Phys. Rev. B 100, 174108 (2019) - Published 22 November, 2019
Sr-induced dipole scatter in : Insights from a transferable-bond valence-based interatomic potential
Robert B. Wexler, Yubo Qi, and Andrew M. Rappe
Phys. Rev. B 100, 174109 (2019) - Published 27 November, 2019



