Related papers: Lattice dynamics and correlated atomic motion from…
We have studied the evolution with temperature of the local as well as the average crystal structure of MgB$_2$ using the real-space atomic pair distribution function (PDF) measured by high resolution neutron powder diffraction. We have…
We present some theoretical results on the lattice vibrations that are necessary for a concise derivation of the Debye-Waller factor in the harmonic approximation. First we obtain an expression for displacement of an atom in a crystal…
Extended X-ray absorption fine structure (EXAFS) spectra are sensitive to thermal disorder and are often used to probe local lattice dynamics. Variations in interatomic distances induced by atomic vibrations are described by the…
A semiclassical theory of chaotic atomic transport in a one-dimensional nondissipative optical lattice is developed. Using the basic equations of motion for the Bloch and translational atomic variables, we derive a stochastic map for the…
We present an algorithm to extract the distance list from atomic pair distribution functions (PDFs) in a highly automated way. The algorithm is constructed via curve fitting based on a Debye scattering equation model. Due to the non-convex…
We present the first lattice results on isovector unpolarized and longitudinally polarized parton distribution functions (PDFs) at physical pion mass. The PDFs are obtained using the large-momentum effective field theory (LaMET) framework…
The vibrational entropy of a solid at finite temperature is investigated from the perspective of information theory. Ab initio molecular dynamics (AIMD) simulations generate ensembles of atomic configurations at finite temperature from…
Understanding plastic deformation of crystals in terms of the fundamental physics of dislocations has remained a grand challenge in materials science for decades. To overcome this, the Discrete Dislocation Dynamics (DDD) method has been…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
We discuss the physical nature of quasi-PDFs, especially the reasons for the strong nonperturbative evolution pattern which they reveal in actual lattice gauge calculations. We argue that quasi-PDFs may be treated as hybrids of PDFs and the…
Recent experiments suggest that atomic disordering dynamics are more universal than conventional coherent processes in photoinduced phase transitions (PIPTs), yet its mechanism remains unclear. Using real-time time-dependent density…
We generalize, and then use, a recently introduced formalism to study thermal fluctuations of atomic displacements in several two and three dimensional crystals. We study both close packed as well as open crystals with multi atom bases.…
We present a high-statistics lattice QCD determination of the valence parton distribution function (PDF) of the pion, with a mass of 300 MeV, using two very fine lattice spacings of $a=0.06$ fm and 0.04 fm. We reconstruct the $x$-dependent…
The impact of Ge vacancies on the low-temperature lattice dynamics of single-crystalline GeTe was investigated through a comparative study of two off-stoichiometric samples: Ge$_{0.8}$Te (S$_1$) and Ge$_{0.88}$Te (S$_2$). X-ray diffraction…
It has been shown in experiments that self-climb of prismatic dislocation loops by pipe diffusion plays important roles in their dynamical behaviors, e.g., coarsening of prismatic loops upon annealing, as well as the physical and mechanical…
The lattice dynamics of coesite has been studied by a combination of diffuse x-ray scattering, inelastic x-ray scattering and an ab initio lattice dynamics calculation. The combined technique gives access to the full lattice dynamics in…
The theory of the dislocation motion in the periodic potential relief of the crystal lattice (the Peierls-Nabarro barriers) is reviewed. On the basis of the kink mechanism the temperature dependence of the flow stress is described for a…
For an MD system representing a monatomic liquid, the distribution of $3N$-dimensional potential energy structures consists of two classes, random and symmetric. This distribution is shown and discussed for liquid Na. The random class…
The geometry of optical lattices can be engineered allowing the study of atomic transport along paths arranged in patterns that are otherwise difficult to probe in the solid state. A question readily accessible to atomic systems is related…
The role of layer disorder is important in establishing the topological phases of MoTe${_2}$. A rich tapestry of atomic ordering influences the structural phase transitions (SPTs), but there is little understanding of the mechanistic…