Related papers: cij: A Python code for quasiharmonic thermoelastic…
An interatomic potential (termed EAM-21) has been developed with the embedded atomic method (EAM) for CrFeMnNi quaternary HEAs. This potential is based on a previously developed potential for CrFeNi ternary alloys. The parameters to develop…
An approach combining the Rietveld method and pairs distribution function analysis to study crystalline materials under high pressure or temperature was early proposed by us, and in this study, it was applied to investigate de effect of…
In the present chapter, we discuss an approach for transition from discrete to continuum description of thermomechanical behavior of solids. The transition is carried out for several anharmonic systems: one-dimensional crystal,…
Accurately predicting key combustion phenomena in reactive-flow simulations, e.g., lean blow-out, extinction/ignition limits and pollutant formation, necessitates the use of detailed chemical kinetics. The large size and high levels of…
One long-standing and crucial issues in the study of quasicrystals has been to identify the physical properties characteristic of quasicrystals. The large positive temperature coefficient of thermal conductivity at temperatures above room…
In this research paper, we investigated the structural, electronic, and magnetic features of titanium atom substituting calciumatom in rock salt structure of CaS to explore the new dilute magnetic semiconductor compounds. The calculations…
The computational design of materials with ionic bonds poses a critical challenge to thermodynamic modeling since density functional theory yields inaccurate predictions of their formation enthalpies. Progress requires leveraging physically…
The self-consisted harmonic approximation (SCHA) allows the computation of free energy of anharmonic crystals considering both quantum and thermal fluctuations. Recently, a stochastic implementation of the SCHA has been developed, tailored…
Athermal (i.e. zero-temperature) under-constrained systems are typically floppy, but they can be rigidified by the application of external strain. Following our recently developed analytical theory for the athermal limit, here and in the…
Perovskite material such as BCZT (Ba$_{0.875}$Ca$_{0.125}$(Zr$_{0.125}$Ti$_{0.875}$)O$_{3}$) is well known for its high value of piezoceramic properties and Curie temperature which has potential applications in sensors, actuators,…
Current and future experiments observing the cosmic microwave background require a detailed understanding of optical performance at cryogenic temperatures. Pre-deployment analysis of optics can be performed in custom-engineered cryogenic…
The package "fhi96md" is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first-principles pseudopotentials, and a plane-wave…
First-principles prediction of lattice thermal conductivity $\kappa_L$ of strongly anharmonic crystals is a long-standing challenge in solid state physics. Making use of recent advances in information science, we propose a systematic and…
Regarding three-dimensional (3D) topological insulators and semimetals as a stack of constituent 2D topological (or sometimes non-topological) layers is a useful viewpoint. Primarily, concrete theoretical models of the paradigmatic 3D…
Quantitative prediction of thermodynamic properties in solution is essential for translating atomistic simulations into reliable chemical insight. As an exemplar system, the behaviour of CaCO$_3$ in water has been widely studied to…
Monte Carlo techniques play a central role in statistical mechanics approaches for connecting macroscopic thermodynamic and kinetic properties to the electronic structure of a material. This paper describes the implementation of Monte Carlo…
In this work, we interface high temperature Z-meter setup to automize the whole measurement process. A program is built on open source programming language Python which convert the manual measurement process into fully automated process…
We study the thermodynamics of C incorporation on Si(100), a system where strain and chemical effects are both important. Our analysis is based on first-principles atomistic calculations to obtain the important lowest energy structures, and…
Single crystals of non-centrosymmetric $s$-wave superconductor LaPt$_{0.88}$Si$_{1.12}$ have been grown by the Czochralski (Cz) technique, whose crystal structure is described by the space group $I4{_1}md$ at ambient conditions. The…
We apply the pseudopotential density functional perturbation theory approach along with the quasiharmonic approximation to calculate the thermal expansion of tungsten and two important metallic alloys, NiAl and PdTi. We derive the theory…