相关论文: Anharmonicity changes the solid solubility of an a…
Understanding the phase stability of elemental lithium (Li) is crucial for optimizing its performance in lithium-metal battery anodes, yet this seemingly simple metal exhibits complex polymorphism that requires proper accounting for quantum…
The structure and thermodynamic properties of Ti$_x$(HfNbTaZr)$_{(1-x)/4}$ from Refractory High Entropy multicomponent Alloys to pure titanium are investigated employing comprehensive MCSQS realizations of the disordered atomic structure…
The evaluation of phase stabilities of unstable elemental phases is a long-standing problem in the computational assessment of phase diagrams. Here we tackle this problem by explicitly calculating phase diagrams of intermetallic systems…
The structural parameters with stability upon Si incorporation and elastic, electronic, thermodynamic and optical properties of Ti3Al1-xSixC2 (0 \leq x \leq 1) are investigated systematically by the plane wave psedudopotential method based…
We apply the pseudopotential density functional perturbation theory approach along with the quasiharmonic approximation to calculate the thermal expansion of tungsten and two important metallic alloys, NiAl and PdTi. We derive the theory…
We report on measurements of the adiabatic second order elastic constants of the off-stoichiometric Ni$_{54}$Mn$_{23}$Al$_{23}$ single crystalline Heusler alloy. The variation in the temperature dependence of the elastic constants has been…
Methods of extraction of the symmetry energy (or enthalpy) coefficient to temperature ratio from isobaric and isotopic yields of fragments produced in Fermi-energy heavy-ion collisions are discussed. We show that the methods are consistent…
We employ adaptive mesh refinement, implicit time stepping, a nonlinear multigrid solver and parallel computation, to solve a multi-scale, time dependent, three dimensional, nonlinear set of coupled partial differential equations for three…
The anelastic spectra (elastic energy loss and dynamic modulus versus temperature) of La1-xCaxMnO3 have been measured for 0.33< x < 0.5. A peak in the imaginary part of the elastic susceptibility is found slightly below the Curie…
In this paper we show that an effective Hamiltonian fit with first principles calculations predicts an order/disorder transition occurs in the high entropy alloy MoNbTaW. Using the Alloy Theoretic Automated Toolset, we find T=0K enthalpies…
Standard harmonic-to-anharmonic thermodynamic integration (TI) is known to develop a near singularity in the integrand for solids exhibiting diffusive degrees of freedom, such as rotating functional groups or migrating defects. This…
We investigate the influence of quantum effects on the dielectric and piezoelectric properties of barium titanate in its (low-temperature) rhombohedral phase, and show the strongly anharmonic character of this system even at low…
High-pressure X-ray diffraction experiments were performed on Ti-Al-V alloys to investigate the effect of composition on structural stability, focusing on Ti-3Al-2.5V and comparing with pure Titanium and Ti-6Al-4V. Measurements using…
First-principles thermodynamic models based on the cluster expansion formalism, monte-carlo simulations and quantum-mechanical total energy calculations are employed to compute short-range-order parameters and diffuse-antiphase-boundary…
A unified theory is presented for finite-temperature many-body perturbation expansions of the anharmonic vibrational contributions to thermodynamic functions: the free energy, internal energy, and entropy. The theory is diagrammatically…
In thermally non-equilibrium plasmas, conventional harmonic models can significantly mispredict superelastic electron heating rates. When the vibrational temperature exceeds the gas temperature ($T_{\rm v}>T_{\rm g}$), these models…
Dynamical properties of homogeneous Fermi-Fermi mixtures of dipolar and non-dipolar atoms are studied at zero temperature, where dipoles are polarized by an external field. We calculate the density-density correlation functions in a…
We study vibrational statistics in current-carrying model molecular junctions using master equation approach. Especially, we concentrate on the validity of using an effective temperature $T_{\rm eff}$ to characterize the nonequilibrium…
High-level vibrational calculations have been used to investigate anharmonicity in a wide variety of materials using density-functional-theory (DFT) methods. We have developed a new and efficient approach for describing strongly-anharmonic…
The sound velocity in selected liquid alloys of the isomorphous Bi-Sb system was measured as a function of temperature to a high accuracy of 0.2%. The sound velocity temperature coefficient, dlnc/dT, at the liquidus is found to vary…