相关论文: The Taming of Plutonium: Pu Metallurgy and the Man…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
Lanthanum (La), the first member of the rare-earth elements, recently aroused strong interest due to its unique superhydride with superconducting properties. Although there is much theoretical and experimental work about phase transitions…
Nickel-titanium that has an austenite to martensite phase transition has been studied extensively in the past as a shape memory alloy, but a lot remains to be learned from such phase transitions. However, single crystals are needed for a…
Hydrogen at high temperature and pressure undergoes a phase transition from a liquid molecular phase to a conductive atomic state, or liquid metallic hydrogen, sometimes referred to as the plasma phase transition (PPT). The PPT phase line…
The equation of state, structural behavior and phase stability of {\alpha}-uranium have been investigated up to 1.3 TPa using density functional theory, adopting a simple description of electronic structure that neglects the spin-orbit…
One of the most challenging problems in understanding the structural phase transformations in Pu is to determine the energetically favored, continuous atomic pathways from one crystal symmetry to another. This problem involves enumerating…
The opening of the meson factories twenty years ago provided nuclear physics with new beams, higher momentum transfers, and new opportunities for precision measurements. The resulting changes in nuclear physics were substantial, altering…
We reported the first observation of metallic hydrogen (MH) in the low temperature limit at a pressure of ~495 GPa in an article published in Science (1). This transition was first predicted by Wigner and Huntington (WE) over 80 years ago…
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…
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…
High-entropy alloys (HEAs) balance mixing entropy and intermetallic phase formation enthalpy, creating a vast compositional space for structural and functional materials (1-6). They exhibit exceptional strength-ductility trade-offs in…
The first three electronically excited states in the alkaline-earth-metal atoms magnesium, calcium, and strontium comprise the (nsnp) triplet P^o_J (J=0,1,2) fine-structure manifold. All three states are metastable and are of interest for…
Since the discovery of superconductivity in mercury at 4 K in 1911, searching for materials with superconductivity at higher temperatures towards practical conditions has been a primary enduring goal. The recent report of room-temperature…
An overview of the behavior of materials at high pressure is presented, starting from the effects on single atoms driving electronic transitions and changes in periodic trends. A range of high-pressure-induced phenomena in the solid state…
Partitioning at phase boundaries of complex steels is important for their properties. We present atom probe tomography results across martensite / austenite interfaces in a precipitation-hardened maraging TRIP steel (12.2 Mn, 1.9 Ni, 0.6…
A Moment Tensor Potential (MTP) has been developed for the Cu-Ag binary alloy and its accuracy, transferability, and thermodynamic fidelity evaluated. The model was trained on a diverse dataset encompassing solid, liquid, and interfacial…
The onset of quartetting, i.e. alpha-particle condensation, in symmetric nuclear matter is studied with the help of an in-medium modified four nucleon equation. It is found that at very low density quartetting wins over pairing, because of…
The deceptively simple inorganic salt ammonium sulfate undergoes a ferroelectric phase transition associated with a very large entropy change and both electrocaloric and barocaloric functionality. While the structural origins of the…
Using density functional theory molecular dynamics simulations, we predict shock Hugoniot curves of precompressed methane up to 75000 K for initial densities ranging from 0.35 to 0.70 g/cc. At 4000 K, we observe the transformation into a…
An approach based on He scattering is used to develop an atomic-level structural model for an epitaxially grown disordered sub-monolayer of Ag on Pt(111) at 38K. Quantum scattering calculations are used to fit structural models to the…