Point Defects in TiNi-based Alloys from Ab-initio Calculations

A Review of Solid-Solution Models of High-Entropy Alloys Based on Ab Initio Calculations

Similar to the importance of XRD in experiments, ab initio calculations, as a powerful tool, have been applied to predict the new potential materials and investigate the intrinsic properties of materials in theory. As a typical solid-solution material, the large degree of uncertainty of high-entropy alloys (HEAs) results in the difficulty of ab initio calculations application to HEAs. The prese...

Amino acids interacting with defected carbon nanotubes: ab initio calculations

The adsorption of a number of amino acids on a defected single-walled carbon nanotube (SWCNT) isinvestigated by using the density-functional theory (DFT) calculations. The adsorption energies andequilibrium distances are calculated for various configurations such as amino acid attaching to defectsites heptagon, pentagon and hexagon in defective tube and also for several molecular orientationswi...

pKa predictions of some aniline derivatives by ab initio calculations

: In this work, different levels of theory containing HF, B3LYP, and MP2 with different basis sets such as 6-31G, 6-31G*, 6-311G, 6-311+G, 6-31+G*, 6-31+G are used to predict relative acidity constants of some aniline derivatives. Three different kinds of radii containing UAHF, Bondi, and Pauling are used to study how cavity forms change acidity constants. In all cases, DPCM model is used to si...

Ab initio calculations of phonons in LiNbO3

Ultrafast Hot Carrier Dynamics in Materials from Ab Initio Calculations

!!!!!How does an excited electron lose its energy? This problem is central in fields ranging from condensed matter physics to electrical engineering and energy. We developed and applied calculations to study the dynamics of out-of-equilibrium charge carriers – also known as hot carriers (HCs) – in semiconductors and metals [1–3]. We present ab initio calculations of electron-phonon, electron-el...