Related papers: Study of Entropy-Driven Polymorphic Stability for …
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
We introduce and explore an approach for constructing force fields for small molecules, which combines intuitive low body order empirical force field terms with the concepts of data driven statistical fits of recent machine learned…
The binary manganese aluminium (MnAl) alloy with L$1_0$ crystal structure is a promising rare earth element-free permanent magnetic material because of its exceptional magnetic properties. However, experimentally synthesizing it in a stable…
Microgel suspensions of Interpenetrated Polymer Network (IPN) of PNIPAM and PAAc in D$_2$O, have been investigated through dynamic light scattering as a function of temperature, pH and concentration across the Volume Phase Transition (VPT).…
We theoretically and experimentally examine the effects of anharmonic terms in the trapping potential for linear chains of trapped ions. We concentrate on two different effects that become significant at different levels of anharmonicity.…
A comparative computational study of stability of candidate structures for an as yet unknown silver dichloride AgCl2 is presented. It is found that all considered candidates have a negative enthalpy of formation, but are unstable towards…
Intramolecular symmetry-adapted perturbation theory (ISAPT) is a method to compute and decompose the noncovalent interaction energy between two molecular fragments A and B connected via a linker C. The existing ISAPT algorithm displays…
In low concentration Tm$^{3+}$:YAG, we observe efficient adiabatic rapid passage (ARP) of thulium nuclear spin over flipping times much longer than $T_2$. Efficient ARP with long flipping time has been observed in monoatomic solids for…
Most substances can crystallise into two or more different crystal lattices, called polymorphs. Despite this, there are no systems in which we can quantitatively predict the probability of one competing polymorph forming, instead of the…
Hypothesis A prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to gain predictive power of properties that are difficult to…
Radiation damage in structural materials is a major challenge for advanced nuclear energy systems, and niobium is of particular interest due to its high melting point, mechanical strength, and corrosion resistance. To better understand its…
Time crystals constitute a novel phase of matter defined by the spontaneous breaking of timetranslation symmetry. Here we present a scheme to realize a continuous-time crystal of the vibrational phonon in the normal mode of two coupled…
To understand the vibrational and configurational entropy effects for the stability of core-shell and solid-solution bimetallic nanoparticles, we theoretically investigated the excess energy of PdPt nanoparticles, adopting the (PdPt)201…
Intermolecular bonding of 3-aminopropanol (3-AP) molecules is discussed in comparison to 2-aminopropanol (2-AP) and 2-aminoethamol (2-AE). The consideration is based on the results of nonempirical quantum chemical simulations of the…
Determining the stability of chemical compounds is essential for advancing material discovery. In this study, we introduce a novel deep neural network model designed to predict a crystal's formation energy, which identifies its stability…
High-accuracy spectroscopic comparisons of trapped antihydrogen atoms ($\overline{\text{H}}$) and hydrogen atoms ($\text{H}$) promise to stringently test the fundamental CPT symmetry invariance of the standard model of particle physics.…
The standard second-order pseudo-oscillator potential used in many analytical investigations of the properties of ions stored in a Paul trap has serious limitations. In this paper we show that ion-crystal configurations exhibited by 2, 3,…
We examine the stability of an Einstein-Maxwell perfect fluid configuration with a privileged direction of symmetry by means of a $1+1+2$-tetrad formalism. We use this formalism to cast, in a quasi linear symmetric hyperbolic form the…
We present a combined experimental and theoretical study on the quasi-one-dimensional organic conductor (TMTTF)$_2$PF$_6$, and elucidate the variation of its physical properties under pressure. We fully resolve the crystal structure by…
We study a model of interacting particles in two dimensions to address the relation between crystal-crystal transformations and pressure-induced amorphization. On increasing pressure at very low temperature, our model undergoes a…