相关论文: Equation of state and strength of diamond in high …
The nitrogen-vacancy (NV) center in diamond is well known in quantum metrology and quantum information for its favorable spin and optical properties, which span a wide temperature range from near zero to over 600 K. Despite its prominence,…
Density Functional Theory (DFT) has become a cornerstone in the modeling of metals. However, accurately simulating metals, particularly under extreme conditions, presents two significant challenges. First, simulating complex metallic…
Density functional theory (DFT) was employed to study the stress-strain behavior, elastic instabilities, and metallization during a solid-solid phase transformation (PT) between semiconducting Si I (cubic A4) and metallic Si II (tetragonal…
Structural behavior and equation of state of atomic and molecular crystal phases of dense hydrogen at pressures up to 3.5 TPa are systematically investigated with density functional theory. The results indicate that the Vinet EOS model that…
The pressure-volume relationship and the zone-center optical phonon frequency of cubic diamond at pressures up to 600 GPa have been calculated based on Density Functional Theory within the Local Density Approximation and the Generalized…
The vastness of the space of possible multicomponent metal alloys is hoped to provide improved structural materials but also challenges traditional, low-throughput materials design efforts. Computational screening could narrow this search…
To investigate the mechanism of radiation detection in diamonds, we developed a real time time dependent density functional theory based calculation scheme to evaluate changes in the density of states induced by alpha ray irradiation. A…
We investigate the pressure-induced metal-insulator transition from diamond to beta-tin in bulk Silicon, using quantum Monte Carlo (QMC) and density functional theory (DFT) approaches. We show that it is possible to efficiently describe…
This study reveals a previously unreported phenomenon: elastic softening of synthetic diamonds at temperatures below 1 K. We present ultrasonic measurements on single-crystalline, non-irradiated synthetic diamonds--namely, type-IIa…
By applying density functional theory (DFT) approximations, we present a first-principles investigation of elastic properties for the experimentally verified phases of a metallic perovskite LaNiO$_{3}$. In order to improve the accuracy of…
Accurate modeling in the warm dense matter regime is a persistent challenge with the most detailed models such as quantum molecular dynamics and path integral Monte Carlo being immensely computationally expensive. Density functional theory…
Different equations of state (EOS) have been used to study pressure as a function of volume compressions at a given temperature. The critical test of EOS' for solids under low compressions (<10GPa) by evaluating the pressure-volume…
Shear stresses are the driving forces for the creation of both point and extended defects in crystals subjected to high pressures and temperatures. Recently, we observed anomalous elastic materials response in shock-compressed silicon and…
Extreme pressures and temperatures create conditions that allow even hard and brittle materials to deform plastically. Despite extensive research, the upper limits of flow strength, the resistance to plastic flow, remain uncertain, and the…
The $f$-electron materials have many unique properties under pressure, thus of great interest in high-pressure physics and related industrial fields. However, the $f$-electrons pose a substantial challenge to simulations since the electron…
Accurately modeling dense plasmas over wide ranging conditions of pressure and temperature is a grand challenge critically important to our understanding of stellar and planetary physics as well as inertial confinement fusion. In this work,…
In a quasi-particle model of QCD matter at finite temperature with thermal masses for quarks and gluons from hard thermal loops, the equation of state (EOS) can be described by an effective temperature dependence of the strong coupling…
Materials under complex loading develop large strains and often transition via an elastic instability, as observed in both simple and complex systems. Here, we present Si I under large strain in terms of Lagrangian strain by an…
We combine density functional theory (DFT) with molecular dynamics simulations based on an accurate atomistic force field to calculate the pressure derivative of the melting temperature of magnesium oxide at ambient pressure - a quantity…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…