Related papers: First-Principles Elastic Constants for the hcp Tra…
A general procedure to investigate the elastic response and calculate the elastic constants of stressed and unstressed materials through continuum field modeling, particularly the phase field crystal (PFC) models, is presented. It is found…
In the present work, the elastic constants and derived properties of tetragonal and cubic Heusler compounds were calculated using the high accuracy of the full-potential linearized augmented plane wave (FPLAPW). To find the criteria…
In this paper, we did a systematic comparative study on the accuracy of two computational methods of elastic constants combined with the density functional theory (DFT), the stress-strain method and the energy-strain method. We took metal…
We investigate the equation of state and elastic properties of nonmagnetic hcp iron at high pressures and high temperatures using the first principles linear response linear-muffin-tin-orbital method in the generalized-gradient…
We investigate the equation of state and elastic properties of hcp iron at high pressures and high temperatures using first principles linear response linear-muffin-tin-orbital method in the generalized-gradient approximation. We calculate…
The high-pressure structural behavior of lanthanum monochalcogenides is investigated by theory and experiment. Theory comprises density functional calculations of LaS, LaSe and LaTe with the general gradient approximation for exchange and…
Single crystal elastic constants of bcc iron and bct FeC and FeN alloys, martensites, have been evaluated by ab initio calculations based on the density functional theory. The energy of a strained crystal has been computed using the…
Recent experiments showed that Co undergoes a phase transition from ferromagnetic hcp phase to non-magnetic fcc one around 100 GPa. Since the transition is of first order, a certain region of co-existence of the two phases is present. By…
Our first-principles calculations show that both the compressional and shear waves of hcp-Fe become elastically isotropic under the high temperatures of Earth inner core conditions, with the variation in sound velocities along different…
In this paper we calculated the elastic constants of $\gamma Ce$. The calculations were performed self-consistently using the full potential augmented plane wave plus local orbital (FP-APW+lo) method. We used the generalized gradient…
An elastic anomaly, observed in the heavy fermi liquid state of Ce alloys (for example, CeCu$_6$ and CeTe), is analyzed by using the infinite-$U$ Anderson lattice model. The four atomic energy levels are assumed for f-electrons. Two of them…
An elastic anomaly, observed in the heavy fermi liquid state of Ce alloys (for example, CeCu$_6$ and CeTe), is analyzed by using the infinite-$U$ Anderson lattice model. The four atomic energy levels are assumed for f-electrons. Two of them…
Using first-principles calculations within the generalized gradient approximation, we predicted the lattice parameters, elastic constants, vibrational properties, and electronic structure of cementite (Fe3C). Its nine single-crystal elastic…
Mechanical and elastic properties of materials are among the most fundamental quantities for many engineering and industrial applications. Here, we present a formulation that is efficient and accurate for calculating the elastic and bending…
We report a numerical calculation of the elastic constants of the fcc and hcp crystal phases of monodisperse hard-sphere colloids. Surprisingly, some of these elastic constants are very different (up to 20%), even though the free energy,…
An elastic anomaly, observed in the heavy Fermi liquid state of Ce alloys (for example, CeCu_6 and CeTe), is analyzed by using the infinite-U Anderson lattice model. Four atomic energy levels are assumed for f-electrons. Two of them are…
Refractory high entropy alloys containing elements from the Ti, V and Cr columns of the periodic table form body centered cubic (BCC) structures. Elements from the Ti column are noteworthy because they take the BCC structure at high…
Elastic constants and their derived properties of various cubic Heusler compounds were calculated using first-principles density functional theory. To begin with, Cu$_2$MnAl is used as a case study to explain the interpretation of the basic…
A first-principles method is presented to calculate elastic constants up to the fourth order of crystals with the cubic and hexagonal symmetries. The method relies on the numerical differentiation of the second Piola-Kirchhoff stress tensor…
A general Monte Carlo simulation method of calculating the elastic constants of polydisperse hard-sphere colloidal crystal was developed. The elastic constants of a size polydisperse hard sphere fcc crystal is calculated. The pressure and…