Publications by Bingqing Cheng

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Predictive modelling and quantitative understanding of nucleation is essential for predicting phase transformation processes in nature and precisely controlling material synthesis and processing. Atomistic modeling is a powerful tool for capturing the dyna ...

We investigate the thermodynamics and kinetics of a hydrogen interstitial in magnetic α-iron, taking account of the quantum fluctuations of the proton as well as the anharmonicities of lattice vibrations and hydrogen hopping. We show that the diffusivity o ...

In this paper we discuss how the information contained in atomistic simulations of homogeneous nucleation should be used when fitting the parameters in macroscopic nucleation models. We show how the number of solid and liquid atoms in such simulations can ...

Macroscopic models of nucleation provide powerful tools for understanding activated phase transition processes. These models do not provide atomistic insights and can thus sometimes lack material-specific descriptions. Here, we provide a comprehensive fram ...

Estimating the homogeneous ice nucleation rate from undercooled liquid water is crucial for understanding many important physical phenomena and technological applications, and challenging for both experiments and theory. From a theoretical point of view, d ...

Progress in the atomic-scale modeling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomic forces that work by either solving the electronic structure problem explici ...

One of the most prominent consequences of the quantum nature of light atomic nuclei is that their kinetic energy does not follow a Maxwell-Boltzmann distribution. Deep inelastic neutron scattering (DINS) experiments can measure this effect. Thus, the nucle ...

Fractionation of isotopes among distinct molecules or phases is a quantum effect which is often exploited to obtain insights on reaction mechanisms, biochemical, geochemical, and atmospheric phenomena. Accurate evaluation of isotope ratios in atomistic sim ...

Macroscopic theories of nucleation such as classical nucleation theory envision that clusters of the bulk stable phase form inside the bulk metastable phase. Molecular dynamics simulations are often used to elucidate nucleation mechanisms, by capturing the ...

Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic fluctuations, and proto ...

The properties of the interface between solid and melt are key to solidification and melting, as the interfacial free energy introduces a kinetic barrier to phase transitions. This makes solidification happen below the melting temperature, in out-of-equili ...

Bingqing Cheng

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Predicting homogeneous nucleation rate from atomistic simulations

Hydrogen Diffusion and Trapping in α-Iron: The Role of Quantum and Anharmonic Fluctuations

The Gibbs free energy of homogeneous nucleation: From atomistic nuclei to the planar limit

Classical nucleation theory predicts the shape of the nucleus in homogeneous solidification

Theoretical prediction of the homogeneous ice nucleation rate: disentangling thermodynamics and kinetics

i-PI 2.0: A universal force engine for advanced molecular simulations

Nuclear Quantum Effects in Water at the Triple Point: Using Theory as a Link Between Experiments

Direct path integral estimators for isotope fractionation ratios

Bridging the gap between atomistic and macroscopic models of homogeneous nucleation

Reply to: On the liquid-liquid phase transition of dense hydrogen

Ab initio thermodynamics of liquid and solid water

Computing the absolute Gibbs free energy in atomistic simulations: Applications to defects in solids

Solid-liquid interfacial free energy out of equilibrium

Communication: Computing the Tolman length for solid-liquid interfaces