Related papers: Twin nucleation in Ti: A study using nudged elasti…
The nudged elastic band (NEB) and Dimer methods are standard tools for computing minimum-energy paths and index-one saddle points in atomistic transition problems. They are increasingly driven by surrogate or learned force models, whose…
We present magneto-optic measurements on two materials that form the recently discovered twist-bend nematic (Ntb) phase. This intriguing state of matter represents a new fluid phase that is orientationally anisotropic in three directions…
Line-tension-induced {scenario of heterogeneous nucleation} is studied for a lens-shaped nucleus with a finite contact angle nucleated on a spherical substrate and on the bottom of the wall of a spherical cavity. The effect of line tension…
Reactive pathways to nucleation in a three-dimensional Ising model at 60% of the critical temperature are studied using transition path sampling of single spin flip Monte Carlo dynamics. Analysis of the transition state ensemble (TSE)…
The recently observed abnormal bifurcation of the double binding energy differences $\delta V_{pn}$ between the odd-odd and even-even nuclei along the $N=Z$ line from Ni to Rb has challenged the nuclear theories. To solve this problem, a…
Using extensive Monte Carlo (MC) and molecular dynamics (MD) simulations, we investigate how spatial confinement affects molecular organization within thin films of the nematic twist-bend ($\mathrm{N_{TB}}$) phase. Our simulations show that…
Nucleic acids have been regarded as stiff polymers with long-range flexibility and generally modeled using elastic rod models of polymer physics. Notwithstanding, investigations carried out over the past few years on single fragments of…
We present high precision benchmark calculations for the triton binding energy using the most recent, phase equivalent realistic nucleon-nucleon (NN) potentials and the Tuscon-Melbourne pi-pi three-nucleon force (3NF). That 3NF is included…
The steady-state nucleation rate and flux of composite nucleus at the saddle point is studied by extending the theory of binary nucleation. The Fokker-Planck equation that describes the nucleation flux is derived using the Master equation…
We study numerically the mechanical stability and elasticity properties of duplex DNA molecules within the frame of a network model incorporating microscopic degrees of freedom related with the arrangement of the base pairs. We pay special…
The compound-tunable embedding potential (CTEP) method is applied to study actinide substitutions in the niobate crystals YNbTiO$_6$ and CaNb$_2$O$_6$. Two one-center clusters centered on Ca and Y are built and 20 substitutions of Ca and Y…
Optical trapping, also known as optical tweezing or optical levitation, is a technique that uses highly focused laser beams to manipulate micro- and nanoscopic particles. In optical traps driven by high-energy pulses, material non-linearity…
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…
The twisting deformation of mechanically stretched DNA molecules is studied by a coarse grained Hamiltonian model incorporating the fundamental interactions that stabilize the double helix and accounting for the radial and angular base pair…
Background: Computationally tractable models of atomic nuclei is a long-time goal of nuclear structure physics. A flexible framework which easily includes excited states and many-body correlations is the configuration-interaction shell…
Shape memory alloys often show a complex hierarchical morphology in the martensitic state. To understand the formation of this twin-within-twins microstructure, we examine epitaxial Ni-Mn-Ga films as a model system. In-situ scanning…
Molecular dynamics simulations are performed to investigate the role of a coherent {\Sigma}3 (111) twin boundary on the plastic deformation behavior of Cu nanopillars. Our work reveals that the mechanical response of pillars with and…
Although magnesium alloys deform extensively through shear strains and crystallographic re-orientations associated with the growth of twins, little is known about the strengthening mechanisms associated with this deformation mode. A crystal…
Twin boundaries have been exploited to stabilize ultrafine grains and improve the mechanical properties of nanomaterials. The production of twin boundaries and nanotwins is however prohibitively challenging in carbide ceramics. Using…
In the experiments on stress-induced phase transitions in SMA strips, several interesting instability phenomena have been observed, including a necking-type instability, a shear-type instability and an orientation instability. By using the…