Related papers: Molecular dynamics study of diffusionless phase tr…
The first experiments in dynamic rotational diamond anvil cell (dRDAC) on severe plastic deformation (SPD) and BCC<->HCP phase transformation (PT) at pressure up to 27.6 GPa, rotation rates up to 1,500 RPM, and strain rates up to 2,094 /s…
We study the thermodynamics of continuous transformations between two canonical, cubic network phases of block copolymer melts: double-gyroid, an equilibrium morphology for many systems; and double-diamond, often thought to be a close…
Aiming at increasing the yield strength of transformation and twinning induced plasticity (TRIP and TWIP) titanium alloys, a dual-phase $\alpha$/$\beta$ alloy is designed and studied. The composition Ti 7Cr 1.5Sn (wt.%) is proposed, based…
While deformation twinning in hexagonal close-packed metals has been widely studied due to its substantial impact on mechanical properties, an understanding of the detailed atomic processes associated with twin embryo growth is still…
Crystals form regular and robust structures that under extreme conditions can melt and recrystallize into different arrangements in a process that is called crystal metamorphism. While crystals exist due to the breaking of a continuous…
The high-pressure behaviour of PbS was investigated by angular dispersive X-ray powder diffraction up to pressures of 6.8 GPa. Experiments were accompanied by first principles calculations at the density functional theory level. By…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
The composition dependence of the structural transition between the monoclinic 1T$^{\prime}$ and orthorhombic T$_{d}$ phases in the Mo$_{1-x}$W$_{x}$Te$_{2}$ Weyl semimetal was investigated by elastic neutron scattering on single crystals…
Molecular dynamics simulations are used to study structure formation in simple model polymer chains that are subject to excluded volume and torsional interactions. The changing conformations exhibited by chains of different lengths under…
$BaCuSi_2O_6$ is a quasi-two dimensional spin dimer system and a model material for studying Bose-Einstein condensation (BEC) of magnons in high magnetic fields. The new $Ba_{1-x}Sr_xCuSi_2O_6$ mixed system, which can be grown with x < 0.3,…
We provide a critical atomistic evidence of pseudoelastic behavior in complex solid-solution BCC Mo-W-Ta-Ti-Zr alloy. Prior to this work, only limited single-crystal BCC solids of pure metals and quaternary alloys have shown pseudoelastic…
It is shown that tiling in icosahedral quasicrystals can also be properly described by cyclic twinning at the unit cell level. The twinning operation is applied on the primitive prolate golden rhombohedra, which can be considered a result…
Molecular dynamics simulations are performed to investigate the misfit strain-induced buckling of the transition-metal dichalcogenide (TMD) lateral heterostructures, denoted by the seamless epitaxial growth of different TMDs along the…
We used by in-situ high energy X-ray diffraction to inestigate the deformation behavior of Grade 2 commercially pure titanium that was hydrogen charged to form hydrides. The results showed that the peak broadening in the diffraction…
The structural and dynamic properties of silica melts under high pressure are studied using molecular dynamics (MD) computer simulation. The interactions between the ions are modeled by a pairwise-additive potential, the so-called CHIK…
Nanocrystals can exist in multiply twinned structures like the icosahedron, or single crystalline structures like the cuboctahedron or Wulff-polyhedron. Structural transformation between these polymorphic structures can proceed through…
Amorphous phase-change materials enable fast and reversible switching in optical and electronic devices, yet crystallization kinetics are still controlled primarily through empirical thermal protocols. Here we identify a microscopic picture…
Deformation twinning in pure aluminum has been considered to be a unique property of nanostructured aluminum. A lingering mystery is whether deformation twinning occurs in coarse-grained or single-crystal aluminum, at scales beyond…
Molecular dynamics simulations are performed to investigate the structural phase transition in body-centered cubic (bcc) single crystal iron under high strain rate loading. We study the nucleation and growth of the hexagonal-close-packed…
The vibrational and structural properties of a hydrogen-rich Group IVa hydride, Ge(CH$_3$)$_4$, are studied by combining Raman spectroscopy and synchrotron X-ray diffraction measurements at room temperature and at pressures up to 30.2 GPa.…