43 citations · 72 across the 7 of their papers we have counts for
7 papers
An Ontology for Machine Learning Interatomic Potentials
Daniel Hernández, Jong Hyun Jung, Yuji Ikeda +11
Machine learning interatomic potentials (MLIPs) approximate quantum-mechanical energies and forces---conventionally computed by density functional theory (DFT) or wave-function met…
Temperature dependence of the Gibbs energies of formation of point defects in B2 MoTa from ab initio calculations
Xiang Xu, Fritz Körmann, Sergiy Divinski +2
Using B2 MoTa, the strongest B2 former among group V/VI refractory binaries, as a model system, we compute temperature-dependent Gibbs energies of formation of vacancies and antisi…
Lattice distortions and non-sluggish diffusion in BCC refractory high entropy alloys
Jingfeng Zhang, Xiang Xu, Fritz Körmann +10
Refractory high-entropy alloys (RHEAs) have emerged as promising candidates for extreme high-temperature applications, for example, in next-generation turbines and nuclear reactors…
Accurate complex-stacking-fault Gibbs energy in Ni3Al at high temperatures
Xiang Xu, Xi Zhang, Andrei Ruban +2
To gain a deeper insight into the anomalous yield behavior of Ni3Al, it is essential to obtain temperature-dependent formation Gibbs energies of the relevant planar defects. Here,…
Origin of the yield stress anomaly in L12 intermetallics unveiled with physically-informed machine-learning potentials
Xiang Xu, Xi Zhang, Erik Bitzek +2
The yield stress anomaly of L12 intermetallics such as Ni3Al or Ni3Ga is controlled by the so-called Kear-Wilsdorf lock (KWL), of which the formation and unlocking are governed by…
Ab initio machine-learning unveils strong anharmonicity in non-Arrhenius self-diffusion of tungsten
Xi Zhang, Sergiy V. Divinski, Blazej Grabowski
We propose an efficient ab initio framework to compute the Gibbs energy of the transition state in vacancy-mediated diffusion including the relevant thermal excitations at density-…
Structure and mechanical properties of monolayer amorphous carbon and boron nitride
Xi Zhang, Yu-Tian Zhang, Yun-Peng Wang +4
Amorphous materials exhibit various characteristics that are not featured by crystals and can sometimes be tuned by their degree of disorder (DOD). Here, we report results on the m…