Related papers: Examining composition-dependent radiation response…

Ab initio molecular dynamics simulation is used to study the structure and electronic properties of the liquid Ga-Se system at the three compositions Ga$_2$Se, GaSe and Ga$_2$Se$_3$, and of the GaSe and Ga$_2$Se$_3$ crystals. The calculated…

The pattern of radiation energy deposition in substances at the microscopic level of lattice, molecule size, or the cell's nucleus is not uniform. The energy of radiation is transferred to the substance medium in the form of discrete,…

Achieving efficient n-type doping in AlN, a representative ultrawide bandgap (UWBG) semiconductor, remains a longstanding challenge that limits its application in high-power electronics and deep-ultraviolet optoelectronics. Conventional…

Ohmic contacts to high (>70\%) Al content n-type Al$_x$Ga$_{1-x}$N ultra-wide bandgap semiconductor layers in nitride electronic and photonic devices are typically fabricated by a lift-off process and high temperature ($>700^\circ$C)…

At temperatures below the onset of vacancy migration, metals exposed to energetic ions develop dynamically fluctuating steady-state microstructures. Statistical properties of these microstructures in the asymptotic high exposure limit are…

We demonstrate that cation-related localized states strongly perturb the band structure of $\text{Al}_{1-x}\text{In}_x$N leading to a strong band gap bowing at low In content. Our first-principles calculations show that In-related localized…

The magnetic sensitivity of Hall-effect sensors made of InAlN/GaN and AlGaN/GaN heterostructures was measured between room temperature and 576{\deg}C. Both devices showed decreasing voltage-scaled magnetic sensitivity at high temperature,…

Nanocrystalline materials have been proposed for use in future fusion reactors due to their high grain boundary density that may act as a sink for irradiation-induced defects. We use molecular dynamics to model collision cascades in…

Ultra-wide bandgap (UWBG) materials such as AlN and BN hold great promise for future power electronics due to their exceptional properties. They exhibit large bandgaps, high breakdown fields, high thermal conductivity, and high mechanical…

This work presents a systematic study of stress and strain of AlxGa1-xN/AlN with composition ranging from GaN to AlN, grown on a c-plane sapphire by metal-organic chemical vapor deposition, using synchrotron radiation high-resolution X-ray…

We study a cast Mg-4.65Al-2.82Ca alloy with a microstructure containing $\alpha$-Mg matrix reinforced with a C36 Laves phase skeleton. Such ternary alloys are targeted for elevated temperature applications in automotive engines since they…

First-principles, density-functional based electronic structure calculations are carried out for MgC(Ni_{1-x}Co_{x})_{3} alloys over the concentration range 0\leq x\leq1, using Korringa-Kohn-Rostoker coherent-potential approximation (KKR…

High-entropy alloys (HEAs) are exceptional candidates for radiation-resistant materials due to their complex local chemical environment and slow defect migration. Despite commonly overlooked, electronic effects on defects evolution in…

We have studied and resolved occupancy correlations in the existing average structure model of the complex metallic alloy xi'-Al-Pd-Mn [Boudard et al., Phil. Mag. A, 74, 939 (1996)], which has approximately 320 atoms in the unit cell and…

The change in materials properties subjected to irradiation by highly energetic particles strongly depends on the irradiation dose rate. Atomistic simulations can in principle be used to predict microstructural evolution where experimental…

Nowadays, making thermoelectric materials more efficient in energy conversion is still a challenge. In this work, to reduce the thermal conductivity and thus improve the overall thermoelectric performances, point and extended defects were…

Atomic layer deposition (ALD) provides uniform and conformal thin films that are of interest for a range of applications. To better understand the properties of amorphous ALD films, we need improved understanding of their local atomic…

In this study, we designed and optimized the performance of pin junction GaAs/AlGaAs heterojunction nanowire solar cell arrays. It is done by performing coupled optoelectronic simulations to find the optimal doping for the GaAs core and…

Reactive aluminum (Al) alloy powders are promising for advanced manufacturing, joining, and energetic applications, yet scalable routes that couple controlled reactivity with safe handling remain limited. While nanoscale Al powders ignite…

We have studied the effect of Al doping on the structural, magnetic and electrical properties of La$_{1-x}$Ba$_x$Mn$_{1-x}$Al$_x$O$_3$ ($0\leq x \leq 0.25$) manganite, annealed in two 750$^oC$ and 1350$^oC$ temperatures. The XRD analysis…