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We provide a new derivation of the conditions of dynamical and thermodynamical stability of homogeneous and inhomogeneous isothermal distributions in the Hamiltonian Mean Field (HMF) model. This proof completes the original thermodynamical…
We employ all-atom well-tempered metadynamics simulations to study the mechanistic details of both the early stages of nucleation and crystal decomposition for the benchmark metal-organic framework ZIF-8. To do so, we developed and…
Using finite-temperature phonon calculations and machine-learning methods, we calculate the mechanical stability of about 400 semiconducting oxides and fluorides with cubic perovskite structures at 0 K, 300 K and 1000 K. We find 92…
The goal of this research is the study of the thermomagnetic consequences in isotropic type-II superconductors, subjected to multi-component magnetic fields $\mathbf{H}_a = H_{ay}\hat{y}+H_{az}\hat{z}$, because the instability field…
Host-guest interactions govern the chemistry of a broad range of functional materials. However, the weak bonding between host and guest prevents atomic-resolution studies of their structure and chemistry using transmission electron…
Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
BaTiO3 (BTO) is one of the most interesting classes of perovskite materials. The present study has been complied to explore some physical properties such as mechanical, vibrational, thermo-physical, and temperature dependent thermodynamic…
We examine the linear stability and nonlinear growth of the thermal instability in isobarically contracting gas with various metallicities and FUV field strengths. When the H2 cooling is suppressed by FUV fields (G_0>10^-3) or the…
Covalent Organic Frameworks (COFs) are versatile two-dimensional (2D) materials for flexible electronics, catalysis, and sensing, owing to their tunable architectures and large surface areas. However, like most materials, COFs inevitably…
We study the energetic stability and structural features of bimetallic metal-organic frameworks. Such heterometallic MOFs, which can result from partial substitutions between two types of cations, can have specific physical or chemical…
We investigate the basic thermal, mechanical and structural properties of body centred cubic iron ($\alpha$-Fe) at several temperatures and positive loading by means of Molecular Dynamics simulations in conjunction with the embedded-atom…
Metal-organic frameworks (MOFs) combine high porosity with structural fragility, raising important questions about their mechanical stability. We develop a rigidity-based framework in which spring networks parameterized by UFF4MOF are used…
By applying a genetic algorithm in a cascade approach of increasing accuracy, we calculate the composition and structure of MgMOx clusters at realistic temperatures and oxygen pressures. The stable and metastable systems are identified by…
The enthalpies of dissolution of metastable rock salt and thermodynamically stable wurtzite polymorphs of zinc oxide in aqueous H2SO4 have been measured in direct calorimetric experiments at 303 K and 0.1 MPa and the obtained results…
Several thermodynamic properties of ice Ih, II, and III are studied by a quasi-harmonic approximation and compared to results of quantum path integral and classical simulations. This approximation allows to obtain thermodynamic information…
We analyse stability of the four-dimensional Kitaev model - a candidate for scalable quantum memory - in finite temperature within the weak coupling Markovian limit. It is shown that, below a critical temperature, certain topological qubit…
We describe a method to determine whether a material has isomorphs in its thermodynamic phase diagram. Isomorphs are state points for which various properties are invariant in reduced units. Such materials are commonly identified from…
We present a joint theoretical and experimental study to investigate polymorphism in $\alpha$-sexithiophene (6T) crystals. By means of density-functional theory calculations, we clarify that the low-temperature phase is favorable over the…
This study delves into the transformation journey of Zr-based Metal-Organic Frameworks (MOFs), focusing on enhancing their mechanical properties and hydrogen storage capacities through doping regulation. MOFs, a versatile class of…
Possible variations in the dynamical behaviour of LiYF$_{4}$ due to its several structural changes under pressure are examined by making use of the complementary techniques of quasi-harmonic lattice dynamics and molecular dynamics…