Related papers: cij: A Python code for quasiharmonic thermoelastic…
The layered semiconductor SnSe is one of the highest-performing thermoelectric materials known. We demonstrate, through a first-principles lattice-dynamics study, that the high-temperature Cmcm phase is a dynamic average over lower-symmetry…
We derive the semiclassical series for the partition function of a one-dimensional quantum-mechanical system consisting of a particle in a single-well potential. We do this by applying the method of steepest descent to the path-integral…
We study dwarf galaxy formation at high redshift ($z\ge5$) using a suite of high- resolution, cosmological hydrodynamic simulations and a semi-analytic model (SAM). We focus on gas accretion, cooling and star formation in this work by…
Accurate predictions of thermo-mechanically coupled process in metals can lead to a reduction of cost and an increase of productivity in manufacturing processes such as forming. For modeling these coupled processes with the finite element…
Accurate prediction of rock thermal conductivity under in-situ conditions is essential for characterizing subsurface heat flow. This study presents a numerical framework based on the Lattice Element Method (LEM) for simulating the effective…
The application of concepts from equilibrium statistical mechanics to out-of-equilibrium systems has a long history of describing diverse systems ranging from glasses to granular materials. For dissipative jammed systems-- particulate…
Quasicrystals are one kind of space-filling structures. The traditional crystalline approximant method utilizes periodic structures to approximate quasicrystals. The errors of this approach come from two parts: the numerical discretization,…
The structural, elastic, thermodynamic and thermoelectric characteristics of the $\textrm{CeIr}_\textrm{4} \textrm{P}_\textrm{12}$ skutterudite have been predicted for the first time by applying density functional theory and the…
The unique properties exhibited in immiscible metals, such as excellent strength, hardness, and radiation-damage tolerance, have stimulated the interest of many researchers. As a typical immiscible metal system, the Cu-W nano-multilayers…
Calcium silicate perovskite (CaSiO$_3$) is one of the major mineral components of the lower mantle, but has been the subject of relatively little work compared to the more abundant Mg-based materials. One of the major problems related to…
Analytic expressions for the energy eigenvalues and eigenfunctions of a one-dimensional harmonic crystal are obtained. The average energy and density profiles are obtained numerically as a function of temperature. A surprisingly large…
In our previous work [1], using indirect evaluation methods we concluded that the uncertainties of the second and the third density virial coefficient, B and C, of helium-4 at 5 K calculated by various authors had been overestimated. To…
We present the results of high precision measurements of the thermal expansion of the sintered SiC, SiC-100, intended for use in cryogenic space-telescopes, in which minimization of thermal deformation of the mirror is critical and precise…
The exotic internal structure of polar topologies in multi-ferroic materials offers a rich landscape for materials science research. As the spatial scale of these entities are often sub-atomic in nature, aberration corrected transmission…
We study the electronic properties of strongly spin-orbit coupled electrons on the elastic pyrochlore lattice. Akin to the Peierls transition in one-dimensional systems, the coupling of the lattice to the electronic degrees of freedom can…
Electronic states in quasiperiodic crystals generally preclude a Bloch description, rendering them simultaneously fascinating and enigmatic. Owing to their complexity and relative scarcity, quasiperiodic crystals are underexplored relative…
We release an open-source finite-difference toolkit for computing temperature fields in continuous-wave (CW) second-harmonic generation (SHG) using potassium titanyl phosphate (KTP) crystals under Gaussian end-pumping. The toolkit includes…
The phase diagram of water harbours many mysteries: some of the phase boundaries are fuzzy, and the set of known stable phases may not be complete. Starting from liquid water and a comprehensive set of 50 ice structures, we compute the…
This research thesis presents a novel higher-order spectral element method (SEM) formulated in cylindrical coordinates for analyzing electromagnetic fields in waveguides filled with complex anisotropic media. In this study, we consider a…
The pair-interactions U_{ij}(r) determine the thermodynamics and linear transport properties of matter via the pair-distribution functions (PDFs), i.e., g_{ij}(r). Great simplicity is achieved if U_{ij}(r) could be directly used to predict…