相关论文: Temperature-dependent mechanical properties of ZrC…
Available information concerning the elastic moduli of refractory carbides at temperatures (T) of relevance for practical applications is sparse and/or inconsistent. We carry out ab initio molecular dynamics (AIMD) simulations at T = 300,…
The formation possibility of a new (Zr0.25Nb0.25Ti0.25V0.25)C high-entropy ceramic (ZHC-1) was first analyzed by the first-principles calculations and thermodynamical analysis and then it was successfully fabricated by hot pressing…
The elasticity, dynamic properties, and superconductivity of $\alpha$, $\omega$, and $\beta$ Zr are investigated by using first-principles methods. Our calculated elastic constants, elastic moduli, and Debye temperatures of $\alpha$ and…
The elastic properties of hcp $^4$He samples have been shown to display various anomalies. The elastic shear modulus stiffens and the moment of rotational inertia drops when the temperature is lowered below $\sim$ 0.2 K. The relation…
We present a systematic ab initio study of the thermoelastic properties of hcp osmium as functions of temperature and pressure within the quasi-harmonic approximation (QHA). The precision of the Zero Static Internal Stress Approximation…
The anisotropic upper critical field, Hc2(T), curves for K0.8Fe1.76Se2 are determined over a wide range of temperatures down to 1.5 K and magnetic fields up to 60 T. Anisotropic initial slopes of Hc2 ~ -1.4 T/K and -4.6 T/K for magnetic…
We calculate the temperature-dependent elastic constants of palladium, platinum, copper and gold within the quasi-harmonic approximation using a first-principles approach and evaluating numerically the second derivatives of the Helmholtz…
We present a systematic ab initio study of the temperature and pressure dependent thermoelastic properties of hcp beryllium within the quasi-harmonic approximation (QHA). The accuracy of the Zero Static Internal Stress Approximation (ZSISA)…
The intermetallic compound ZrCo and its hydrides are important materials for their use in hydrogen isotope storage. The dynamical, thermodynamic and elastic properties of ZrCo and its hydrides ZrCoX3 (X= H, D and T) are reported. While the…
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…
The temperature dependence of the upper critical field ($H_{c2}$) in RbCr$% _{3}$As$_{3}$ single crystals ($T_{c}\approx $ 7.3 K) has been determined by means of magnetoresistance measurements with temperature down to 0.35 K in static…
The Quasi-harmonic Approximation (QHA) is a widely used method for calculating the temperature dependence of lattice parameters and the thermal expansion coefficients from first principles. However, applying QHA to anisotropic systems…
Fiber-reinforced composites (FRC) provide structural systems with unique features that appeal to various civilian and military sectors. Often, one needs to modulate the temperature field to achieve the intended functionalities (e.g.,…
The temperature variation effect of shape anisotropy on the coercivity, HC(T), for the aligned Stoner-Wohlfarth (SW) soft ferromagnets, such as fcc Ni, fcc Co and bcc Fe, are investigated within the framework of Neel-Brown (N-B) analysis.…
To study temperature dependent elastic constants, a new computational method is proposed by combining continuum elasticity theory and first principles calculations. A Gibbs free energy function with one variable with respect to strain at…
We present the temperature dependence of the uniform susceptibility of spin-half quantum antiferromagnets on spatially anisotropic triangular-lattices, using high temperature series expansions. We consider a model with two exchange…
Current phonon transport theory based on ground-state calculations has been successful in predicting thermal conductivity at room and medium temperatures but may misrepresent behavior at high temperatures. In this work, we predict the…
The synthesis and characterization, along with the resulting properties, of fully dense \((\mathrm{Cr, Mo, Ta, V, W})\mathrm{C}\) high-entropy carbide ceramics were studied. The ceramics were synthesized from metal oxide and carbon powders…
High entropy carbides ceramics with randomly-distributed multiple principal cations have shown high temperature stability, low thermal conductivity, and possible radiation tolerance. While chemical disorder has been shown to suppress…
We present a detailed study of single crystalline K$_{2}$Cr$_{3}$As$_{3}$ and analyze its thermodynamic and transport properties, anisotropic $H_{c2}(T)$, and initial pressure-dependence of $T_{c}$. In zero-field, the temperature-dependent…