Related papers: Machine Learned Interatomic Potential for Dispersi…
Traditionally, alloying and thermal treatment are considered as the main tools for design of new materials. Application of first-principles simulations can significantly accelerate the process of materials design, however, to account for…
Molecular dynamics simulations have been extensively used to predict thermal properties, but simulating different phases with similar precision using a unified force field is often difficult, due to the lack of accurate and transferrable…
We have simulated the ultra-high-temperature ceramic zirconium carbide (ZrC) in order to predict electron and phonon scattering properties, including lifetimes and transport. Our predictions of heat and charge conductivity, which extend to…
X-ray diffraction is ideal for probing sub-surface state during complex or rapid thermomechanical loading of crystalline materials. However, challenges arise as the size of diffraction volumes increases due to spatial broadening and…
Due to their high strength and advantageous high-temperature properties, tungsten-based alloys are being considered as plasma-facing candidate materials in fusion devices. Under neutron irradiation, rhenium, which is produced by nuclear…
Using a novel suite of cosmological simulations zooming in on a Mpc-scale intergalactic sheet or "pancake" at z~3-5, we conduct an in-depth study of the thermal properties and HI content of the warm-hot intergalactic medium (WHIM) at those…
This investigation employed microwave whispering gallery mode (WGM) analysis to characterize the dielectric properties of a cylindrical, single-crystal sample of calcium tungstate (CaWO$_4$). Through investigation of…
Efficient and precise calculations of thermal transport properties and figure of merit, alongside a deep comprehension of thermal transport mechanisms, are essential for the practical utilization of advanced thermoelectric materials. In…
In this paper synchrotron microtomography on Plasma Sprayed Tungsten (PS-W) is presented and discussed. PS-W is a challenging material for microtomography since it exhibits a random porous network at different length-scales (from nanometers…
We report thermoelectric properties of sintered samples of undoped, W-doped, and Sb-doped ReSTe crystallized in a cubic MoSBr-type structure. All samples exhibited p-type thermoelectric properties. ReSTe and Re0.993W0.007STe exhibited the…
Single crystals of Ca$_3$(Ir$_{1-x}$Rh$_x$)$_4$Sn$_{13}$ (3-4-13) were synthesized by flux growth and characterized by X-ray diffraction, EDX, magnetization, resistivity and radio frequency magnetic susceptibility tunnel diode resonator…
High quality micro- and nano-mechanical resonators are widely used in sensing, communications and timing, and have future applications in quantum technologies and fundamental studies of quantum physics. Crystalline thin-films are…
We have derived algebraic, analytic expressions for the chemical potential without any restriction on temperature for all types of doped, or extrinsic, gapped Dirac cone materials including gapped graphene, silicene, germanene and…
Tungsten diselenide (WSe2) emerges as a promising thermoelectric (TE) candidate due to its high thermopower (S), cost-effectiveness, and environmentally friendly characteristics. However, pristine WSe2 exhibits limited electrical…
Uranium mononitride (UN) is a promising accident-tolerant fuel because of its high fissile density and high thermal conductivity. In this study, we developed the first machine learning interatomic potentials for reliable atomic-scale…
Magnesium alloys are emerging as promising alternatives to traditional orthopedic implant materials thanks to their biodegradability, biocompatibility, and impressive mechanical characteristics. However, their rapid in-vivo degradation…
Silicate hybrid materials were prepared by the sol-gel process with the addition of x wt% of zirconium propoxide (x = 0 and 1). The thermal behavior as well as the influence of Zr addition was studied by thermal gravimetric analysis and…
Interatomic potentials are key to uncovering microscopic structure-property relationships, essential for multiscale simulations and high-throughput experiments. For metallic glasses, their disordered atomic structure makes the development…
Van der Waals layered chalcogenide-based flexible thermoelectric devices show great potential for applications in wearable electronics. However, materials that are both highly deformable and exhibit superior thermoelectric performance are…
Experimental evidence on high-Tc cuprates reveals ubiquitous charge density wave (CDW) modulations, which coexist with superconductivity. Although the CDW had been predicted by theory, important questions remain about the extent to which…