相关论文: Neural-network-enabled molecular dynamics study of…

By means of molecular-dynamics simulations, temperature driven diffusionless structural phase transitions in equi- and nearly equiatomic ordered nickel-titanium alloys were investigated. For this purpose, a model potential from the…

Phase change materials are exploited in several enabling technologies such as storage class memories, neuromorphic devices and memories embedded in microcontrollers. A key functional property for these applications is the fast crystal…

We investigated the temperature dependence of the superlattice intensity and thermal diffuse scattering intensity of BaAl2O4, which has a network structure with corner-sharing AlO4 tetrahedra, via synchrotron X-ray diffraction experiments.…

Simulations of nematic-isotropic transition of liquid crystals in two dimensions are performed using an O(2) vector model characterised by non linear nearest neighbour spin interaction governed by the fourth Legendre polynomial $P\_4$. The…

La0.4Pr0.3Ca0.1Sr0.2MnO3 has been investigated as a potential candidate for room temperature magnetic refrigeration. Results from X-ray powder diffraction reveal an orthorhombic structure with Pnma space group. The electronic and chemical…

A key problem in the modern study of AI is predicting and understanding emergent capabilities in models during training. Inspired by methods for studying reactions in quantum chemistry, we present the ``2-datapoint reduced density matrix".…

Mossbauer spectroscopy and neutron scattering measurements on proteins embedded in solvents including water and aqueous mixtures have emphasized the observation of the distinctive temperature dependence of the atomic mean square…

Computer simulations of structure formation in network forming materials (such as amorphous semiconductors, glasses, or fluids containing hydrogen bonds) are challenging. The problem is that large structural changes in the network topology…

Learned image compression has achieved great success due to its excellent modeling capacity, but seldom further considers the Rate-Distortion Optimization (RDO) of each input image. To explore this potential in the learned codec, we make…

High pressure behaviour of liquid GeO2 is investigated by means of molecular dynamics simulations in the pressure range 0-20 GPa and at various temperatures. In agreement with the recent experiments (PRL, 92, 155506, 2004), Ge-O…

Using arguments parallel to those used in support of using H2CO as a sensitive probe of temperature and density in molecular clouds, we measured the J=7-6 and J=10-9 transitions of thioformaldehyde (H2CS) in several hot core sources. The…

The simulation and analysis of the thermal stability of nanoparticles, a stepping stone towards their application in technological devices, require fast and accurate force fields, in conjunction with effective characterisation methods. In…

We consider an off-lattice liquid crystal pair potential in strictly two dimensions. The potential is purely repulsive and short-ranged. Nevertheless, by means of a single parameter in the potential, the system is shown to undergo a…

Neutron diffraction measurements of a high quality single crystal of CaFe2As2 are reported. A sharp transition was observed between the high temperature tetragonal and low temperature orthorhombic structures at TS = 172.5K (on cooling) and…

Recently, machine learning has emerged as an alternative, powerful approach for predicting quantum-mechanical properties of molecules and solids. Here, using kernel ridge regression and atomic fingerprints representing local environments of…

Machine learning force fields (MLFFs) have emerged as a sophisticated tool for cost-efficient atomistic simulations approaching DFT accuracy, with recent message passing MLFFs able to cover the entire periodic table. We present an invariant…

Polarization switching in ferroelectric BaTiO3 can proceed through fundamentally different mechanisms - yet the conditions that determine which pathway is realized remain poorly understood. Using machine-learning potential-based molecular…

Two roads are presently being followed in order to establish the existence of a liquid-gas phase transition in finite nuclear systems from nuclear reactions at high energy. The clean experiment of observing the thermodynamic properties of a…

We show that information about scattering data of a quantum field theory can be obtained from studying the system at finite density and low temperatures. In particular we consider models formulated on the lattice which can be exactly…

Phase diagrams are an invaluable tool for material synthesis and provide information on the phases of the material at any given thermodynamic condition. Conventional phase diagram generation involves experimentation to provide an initial…