相关论文: The Tersoff potential for extreme environment

An optimized interatomic potential has been constructed for silicon using a modified Tersoff model. The potential reproduces a wide range of properties of Si and improves over existing potentials with respect to point defect structures and…

Density functional theory offers a very accurate way of computing materials properties from first principles. However, it is too expensive for modelling large-scale molecular systems whose properties are, in contrast, computed using…

Topological insulators (TIs) host unusual surface states with Dirac dispersion and helical spin texture and hold high potentials for novel applications in spintronics and quantum computing. Control of the chemical potential in these…

We describe the parameterization of a tungsten-hydrogen empirical potential designed for use with large-scale molecular dynamics simulations of highly irradiated tungsten containing hydrogen isotope atoms, and report test results.…

Non-bonded potentials are included in most force fields and therefore widely used in classical molecular dynamics simulations of materials and interfacial phenomena. It is commonplace to truncate these potentials for computational…

A transferable tight-binding potential has been constructed for heteroatomic systems containing carbon and hydrogen. The electronic degree of freedom is treated explicitly in this potential using a small set of transferable parameters which…

The physical interpretation of the nonequilibrium corrections in the pressure tensor for radiation submitted to an energy flux obtained in some previous works is revisited. Such pressure tensor is shown to describe a moving equilibrium…

To enable accurate molecular dynamics simulations of iron-chromium alloys with surfaces, we develop, based on density-functional-theory (DFT) calculations, a new interatomic Fe-Cr potential in the Tersoff formalism. Contrary to previous…

An extension of the relativistic density functional approach to the equation of state for strongly interacting matter is suggested which generalizes a recently developed modified excluded-volume mechanism to the case of temperature and…

This paper defines the pressure for asymptotically subadditive potentials under a mistake function, including the measuretheoretical and the topological versions. Using the advanced techniques of ergodic theory and topological dynamics, we…

From a recent geometric generalization of Thermodynamic Uncertainty Relations (TURs) we derive novel upper bounds on the nonlinear response of an observable of an arbitrary system undergoing a change of probabilistic state. Various…

We analyze the possible expansions of the interatomic potential $U(|\textbf{r}_{1}-\textbf{r}_{2}|)$ in a Fourier series for a cyclic system and a system with boundaries. We also study the transition from exact expansions for a finite…

This paper introduces a theory of Thermodynamic Formalism for Iterated Function Systems with Measures (IFSm). We study the spectral properties of the Transfer and Markov operators associated to a IFSm. We introduce variational formulations…

By using a suitable set of the surface energy coefficient, nuclear radius, and universal function, the original proximity potential 1977 is modified. The overestimate of the data by 4 % reported in the literature is significantly reduced.…

The rapid variation of the superconductivity Tc in hydride sulfur (H3S) under high pressure [A. Drozdov et al, Nature 525, 73 (2015); M. Einaga et al, arXiv: 1509.03156] in a vicinity Pcr=123GPa is interpreted in terms of the 1st order…

We study superconductivity in a family of one dimensional incommensurate system with $s$-wave pairing interaction. The incommensurate potential can alter the spatial characteristics of electrons in the normal state, leading to either…

It is highlighted recently that the Tao-Mo (TM) [Phys. Rev. Lett. 117, 073001 (2016)] semilocal exchange-correlation energy functional suffers from the order-of-limit problem, which affects the functional performance for phase transition…

Reactive force fields for molecular dynamics have enabled a wide range of studies in numerous material classes. These force fields are computationally inexpensive as compared to electronic structure calculations and allow for simulations of…

Classical pseudo-gauge transformations are discussed in the context of hydrodynamic models of heavy-ion collisions. A decomposition of the pseudo-gauge transformation into Lorentz-invariant tensors is made, which allows for better…

We present the derivation of an interatomic potential for the iron phosphorus system based primarily on {\it ab initio} data. Transferrability in this system is extremely problematic, and the potential is intended specifically to address…