4 papers
Can MACE Potentials Accurately Describe Magnetism and Phase Stability in Fe-Ni Alloys? A Systematic Benchmark
Kushal Ramakrishna, Mani Lokamani, Attila Cangi
We present a systematic benchmark of MACE potentials for iron-nickel alloys, focusing on structural, elastic, magnetic, and finite-temperature properties relevant to phase stabilit…
Thermal PBE in warm dense matter: Does it matter and is it accurate?
Kushal Ramakrishna, Mani Lokamani, Zhandos A. Moldabekov +3
Conditional probability density functional theory has recently been used to derive the temperature dependence of the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation…
Prediction of atomic H adsorption energies in metalloid doped MSSe (M = Mo/W) Janus layers: A combined DFT and machine learning study
G. Tejaswini, Anjana E Sudheer, Amrendra Kumar +9
Janus derivatives of 2H MX2 (M = Mo/W; X = S/Se), namely MSSe, have already been experimentally realized and explored for applications in photocatalysis, photovoltaics, and optoele…
Strong geometry dependence of the X-ray Thomson Scattering Spectrum in single crystal silicon
Thomas Gawne, Zhandos A. Moldabekov, Oliver S. Humphries +17
We report on results from an experiment at the European XFEL where we measured the x-ray Thomson scattering (XRTS) spectrum of single crystal silicon with ultrahigh resolution. Com…