相关论文: First-principles calculations atomic structure and…

Motivated by interest in the elastic properties of high strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first principles methods, we calculate elastic moduli in various chemical systems…

Multicomponent nitrides are a hot research topic in the search of hard coatings. The effect of substitutions on the phase stabilities, magnetic, and elastic properties of $Al_{1-x-y}Cr_{x}Ti_{y}N$ $(0\leq x,y\leq1)$ was studied using first…

On the basis of the first principles simulation, the structure, formation enthalpy, and mechanical properties (elastic constant, bulk, and shear modulus and hardness) of five Nb-doped Ni systems are systematically studied. The calculated…

In this progress report we present a new approach to the ab-initio guided bottom up design of beta-Ti alloys for biomedical applications using a quantum mechanical simulation method in conjunction with experiments. Parameter-free density…

We report the results of first-principles density functional theory calculations of the Young's modulus and other mechanical properties of hydrogen-passivated Si <001> nanowires. The nanowires are taken to have predominantly {100} surfaces,…

First-principles calculation has led to significant discoveries in materials science. Half heusler (HH) alloys, which are potential thermoelectric materials have demonstrated significant improvements in thermoelectric performance owing to…

We studied the structural and magnetic properties of the solid solution Fe$_{1-x}$Ni$_{x}$B through theoretical and experimental approaches. Powder X-ray diffraction, X-ray Pair Distribution Function analysis, and energy dispersive X-ray…

The elastic properties of paramagnetic cubic B1 (c-) Cr1-xAlxN ternary alloys are studied using stress-strain and energy-strain methods within the framework of Density Functional Theory (DFT). A strong compositional dependence of the…

The influence of pre-strain and temperature on the superior properties exhibited by an Nb nanowire embedded in a NiTi shape memory alloy (SMA) are investigated via molecular dynamics simulations. To this end, a new Nb-Ni-Ti ternary…

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…

First-principles electronic-structure computes the lattice and elastic constants of single-crystal TiB and NbB and changes with Nb, Ti, Al, and V solutes. The data is built into an interpolation formula for lattice and elastic constants of…

The structural and magnetic properties of functional Ni-Mn-Z (Z = Ga, In, Sn) Heusler alloys are studied by first-principles and Monte Carlo methods. The \textit{ab initio} calculations give a basic understanding of the underlying physics…

we present the temperature-dependent elastic constants of two ductile rare-earth intermetallic compounds YAg and YCu with CsCl-type B2 structure by using a first-principles approach. The elastic moduli as a function of temperature are…

We report on the non-destructive measurement of Young's modulus of thin-film single crystal beta gallium oxide (beta-Ga2O3) out of its nanoscale mechanical structures by measuring their fundamental mode resonance frequencies. From the…

We present and compare three distinct atomistic models -- based on first principles and semi-empirical approaches -- of the structural and electronic properties of Ge$_{1-x}$Sn$_{x}$ alloys. Density functional theory calculations…

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…

We report the results of first-principles density functional theory calculations of the Young's modulus and other mechanical properties of hydrogen-passivated Si <001> nanowires. The nanowires are taken to have predominantly {100} surfaces,…

First principles calculations were performed to study the structural, elastic, and bonding properties of hcp ZrxTi1-x binary alloy. The special quasi- random structure (SQS) method is employed to mimic the random hcp ZrxTi1-x alloy. It is…

Be-B/B-Ta based compounds are very attractive to researchers because of their high density and ultra-hardness. But ternary Be-B-Ta compounds are neither synthesized nor predicted. In this paper, variable composition evolutionary crystal…

Tailoring and improving material properties by alloying is a long-known and used concept. Recent research has demonstrated the potential of ab initio calculations in understanding the material properties at the nanoscale. Here we present a…