相关论文: Molecular dynamics study of diffusionless phase tr…
A molecular dynamics study of a two dimensional system of particles interacting through a Lennard-Jones pairwise potential is performed at fixed temperature and vanishing external pressure. As the temperature is increased, a solid-to-liquid…
We analyze the pressure-induced metal-insulator transition in a two-dimensional vertical stack of $H_2$ molecules in x-y plane, and show that it represents a striking example of the Mott-Hubbard-type transition. Our combined exact…
The influence of the physical mechanisms activated during deformation and annealing on the microstructure and texture evolution as well as on the mechanical properties in the equiatomic CoCrFeMnNi high-entropy alloy (HEA) were investigated.…
A polycrystalline plasticity model, which incorporates the contribution of deformation twinning, is proposed. For this purpose, each material point is treated as a composite material consisting of a parent constituent and multiple twin…
We demonstrate that plastic deformation in solids is associated with a dynamic transition that is reminiscent to the transition from a superconducting to a mixed phase in Type II superconductors. We report analytic calculations, extensive…
Through density functional theory and molecular dynamics calculations, we have analysed various metal polyhydrides to understand whether hydrogen is present in its molecular or atomic form - tetrahydrides of Ba,Sr,Ra, Cs and La;…
A thorough characterization of the {\gamma}, {\beta} and glass phases of deuterated 1,1,2,2 Tetrachloroethane (C2D2Cl4) via Nuclear Quadrupole Resonance and Molecular Dynamic Simulations (MDS) is reported. The presence of molecular…
A theoretical-computational framework is proposed for predicting the failure behavior of two anisotropic brittle materials, namely, single crystal magnesium and boron carbide. Constitutive equations are derived, in both small and large…
High-density and nanosized deformation twins in face-centered cubic (fcc)materials can effectively improve the combination of strength and ductility. However, the microscopic dislocation mechanisms enabling a high twinnability remain…
Although atomistic simulations have contributed significantly to our understanding of twin boundary structure and migration in metals and alloys with hexagonal close packed (HCP) crystal structures, few direct atomistic studies of twinning…
The cyclic deformation behavior of extruded Mg-8.5wt.%Al alloy with a conventional extrusion texture and a modified texture is systematically investigated by in-situ neutron diffraction and elastic viscoplastic self-consistent (EVPSC)…
We address the double hydrogen transfer (DHT) dynamics of the porphycene molecule: A complex paradigmatic system where the making and breaking of H-bonds in a highly anharmonic potential energy surface requires a quantum mechanical…
Molecular dimers are widely utilized as a tool to investigate the structure-property relationships behind the complex photophysical processes of condensed-phase systems, where structural tuning remains a challenge. This approach often…
Magnesium (Mg) and its alloys hold great potential as an energy-saving structural material for automative, aerospace applications. However, the use of Mg alloys has been limited due to poor ductility and formability. Poor mechanical…
The dynamics of transformation twins in SrxBa1-xSnO3 (x=0.6,0.8) perovskite has been studied by dynamical mechanical analysis in three-point bend geometry. This material undergoes phase transitions from orthorhombic to tetragonal and cubic…
All-atom molecular dynamics simulations of an elastohydrodynamic lubrication oil film are performed to study the effect of pressure. Fluid molecules of n-hexane are confined between two solid plates under a constant normal force of 0.1--8.0…
Some highly unusual features of a lipid-water liquid crystal are revealed by high pressure x-ray diffraction, light scattering and dilatometric studies of the lamellar (bilayer $L_{\alpha}$) to nonlamellar inverse hexagonal ($H_{II}$) phase…
Molecular Dynamics simulations have been performed on the orientationally disordered crystal chloroadamantane: a model system where dynamics are almost completely controlled by rotations. A critical temperature T_c = 225 K as predicted by…
Recent developments dedicated to the building of multiscale mechanical and chemical constitutive laws for energetic molecular crystals are presented and discussed. In particular, various tools have been specifically incorporated in…
We present a machine learning framework to train and validate neural networks to predict the anisotropic elastic response of the monoclinic organic molecular crystal $\beta$-HMX in the geometrical nonlinear regime. A filtered molecular…