arXiv subjects

Bo-Yuan Ning

Publications and source records attributed to Bo-Yuan Ning.

12 recordsLinked to original sources

arXiv2024

Equation of state of rhenium under high temperatures and pressures predicted by ensemble theory

The high-temperature and high-pressure equations of states (EOSs) of rhenium up to 3000 K and 900 GPa are predicted by a recently developed method in the framework of statistical ensemble theory with \textit{ab initio} computational precision. The predicted isothermal EOSs are generally consistent with semi-empirical calculations below 150 GPa and 3000 K. Especially, the predicted isobaric EOS at one atmosphere is in good agreement with previous experiments. Moreover, the bulk modulus obtained in this work is closer to the experimental measurements than other theoretical works. Based on our calculations, the disputes between previous experiments are analyzed, and it is expected that the EOSs predicted under extreme conditions might be verified in future experiments.

cond-mat.mtrl-sci↗

arXiv2022

Equation of state for tungsten predicted by ensemble theory

Equation of state (EOS) for bcc tungsten at 300 K (or 3000 K) up to 1000 GPa (or 300 GPa) was predicted for the first time by solving the partition function via a direct integral approach (DIA) with ab initio calculations of the atoms' interactions. Compared with available experiments under static compressions up to 150 GPa (or 35 GPa) for room temperature (or 1673 K), all the calculated results are within the experimental uncertainty achieved very recently. Furthermore, the same procedure was performed to investigate the shock wave experiments on the EOS up to 400 GPa and 10000 K, and the calculated average pressure deviates the experimental measurements by only 2.0%. These facts suggest that the other calculated results of DIA for the EOS are reliable, and DIA as a universal method without any artificial parameters could be widely applied to predict EOS of various materials under various conditions.

cond-mat.mtrl-sci↗

arXiv2022

Pressure-induced structural phase transitions of zirconium: An ab initio study based on statistical ensemble theory

The structural phase behaviors of pure zirconium metal under compressions up to $160$ GPa at room temperature are investigated from the perspective of ensemble theory where the partition function is solved by our recently proposed method with \emph{ab initio} precision. The derived Gibbs free energy is employed as the very criterion to determine phase transitions and the calculated transition pressures of the $α\rightarrowω\rightarrowβ$ are $6.93$ and $24.83$ GPa respectively, the former one of which is so far the only theoretical result agreeing with multiple experimental measurements to our best knowledge. The differences between the obtained parameter-free equation of state and those from latest experiments are less than $1.5\%$ in the whole studied pressure range, and particularly, within $0.7\%$ when the applied pressure exceeds over $40$ GPa, the coincidence of which makes us support the argument that the previously observed anharmonicity-driven isostructural phase transition does not exist in the $β$-phase even though the thermal effects at room temperature are confirmed to be nontrivial to the phase stability by our quantitative comparisons with the results at $0$K.

cond-mat.mtrl-sci↗

arXiv2022

An \emph{ab initio} study of structural phase transitions of crystalline aluminum under ultrahigh pressures based on ensemble theory

It is a long-time pursuit of computations with \emph{ab initio} precision of thermal contributions to phase behaviors of condensed matters under extreme conditions. In this work, the pressure induced structural phase transitions of crystalline aluminum up to $600$ GPa at room temperature are investigated based on the criterion of Gibbs free energy derived directly from the partition function that formulated in the ensemble theory with the interatomic interactions characterized by density functional theory computations. The transition pressures of the FCC$\rightarrow$HCP$\rightarrow$BCC phase transitions are determined at $194$ and $361$ GPa, the axial ratio of the stable HCP structure is found to be equal to $1.62$ and the discontinuities in the equations of states are confirmed to be associated with $-0.67\%$ and $-0.90\%$ volume changes, which are all in an excellent agreement with the measurements by one of the recent experiments but differ from other experimental observations. Compared with the results obtained by the criterion of enthalpy at $0$K, this work further shows the nontrivial thermal impacts on the structural stability of aluminum under ultrahigh-pressure circumstances even at room temperature.

cond-mat.mtrl-sci↗

arXiv2022

Pressure-induced structural phase transition of vanadium: A revisit from the perspective of ensemble theory

For realistic crystals, the free energy strictly formulated in ensemble theory can hardly be obtained because of the difficulty in solving the high-dimension integral of the partition function, the dilemma of which makes it even a doubt if the rigorous ensemble theory is applicable to phase transitions of condensed matters. In the present work, the partition function of crystal vanadium under compression up to $320$ GPa at room temperature is solved by an approach developed very recently, and the derived equation of state is in a good agreement with all the experimental measurements, especially the latest one covering the widest pressure range up to $300$ GPa. Furthermore, the derived Gibbs free energy proves the very argument to understand most of the experiments reported in the past decade on the pressure-induced phase transition, and, especially, a novel phase transition sequence concerning three different phases observed very recently and the measured angles of two phases agree with our theoretical results excellently.

cond-mat.stat-mech↗

arXiv2019

Solution to the key problem of statistical physics -- calculations of partition function of many-body systems

The key problem of statistical physics standing over one hundred years is how to exactly calculate the partition function (or free energy) of many-body interaction systems, which severely hinders application of the theory for realistic systems. Here we present a novel approach that works at least four orders faster than state-of-the-art algorithms to the problem and can be applied to predict thermal properties of large molecules or macroscopic condensed matters via \emph{ab initio} calculations.The method was demonstrated by C$_{60}$ molecules, solid and liquid copper (up to $\sim 600$GPa), solid argon, graphene and silicene on substrate, and the derived internal energy or pressure is in a good agreement with the results of vast molecular dynamics simulations in a temperature range up to $2500$K, achieving a precision at least one order higher than previous methods. And, for the first time, the realistic isochoric equation of state for solid argon was reproduced directly from the partition function.

cond-mat.stat-mech↗

arXiv2019

What retards the response of graphene based gaseous sensor

Graphene based sensor to gas molecules should be ultrasensitive and ultrafast because of the single-atomic thickness of graphene, while the response is not fast. Usually, the measured response time for many molecules, such as CO, NH3, SO2, CO2 and NO2 and so on, is on the scale of minutes or longer. In the present work, we found via \emph{ab initio} calculations there exists a potential barrier larger than 0.7 eV that hinders the gas molecule to land directly at the defective sites of graphene and retards the response. An efficient approach to the problem is suggested as modifying the graphene sheet with other molecules to reduce the potential barrier and was demonstrated by a graphene sheet modified by Fe2O3 molecules that shows fast response to H2S molecule, and the calculated response time is close to the measured one, 500 $μ$s.

cond-mat.mes-hall↗

arXiv2019

Comparison of two efficient methods for calculating partition functions

In the long-time pursuit of the solution to calculate the partition function (or free energy) of condensed matter, Monte-Carlo-based nested sampling should be the state-of-the-art method, and very recently, we established a direct integral approach that works at least four orders faster. In present work, the above two methods were applied to solid argon at temperatures up to $300$K, and the derived internal energy and pressure were compared with the molecular dynamics simulation as well as experimental measurements, showing that the calculation precision of our approach is about 10 times higher than that of the nested sampling method.

cond-mat.stat-mech↗

arXiv2019

Calculating the free energy of 2D materials on substrates

A method was developed to calculate the free energy of 2D materials on substrates and was demonstrated by the system of graphene and γ-graphyne on copper substrate. The method works at least 3 orders faster than state-of-the-art algorithms, and the accuracy was tested by molecular dynamics simulations, showing that the precision for calculations of the internal energy achieves up to 0.03% in a temperature range from 100 to 1300K. As expected, the calculated the free energy of a graphene sheet on Cu (111) or Ni (111) surface in a temperature range up to 3000K is always smaller than the one of a γ-graphyne sheet with the same number of C atoms, which is consistent with the fact that growth of graphene on the substrates is much easier than γ-graphyne.

cond-mat.mtrl-sci↗

arXiv2012

Manipulating dipolar and spin-exchange interactions in spin-1 Bose-Einstein condensates

It remains a challenge to independently manipulate the magnetic dipolar and the spin-exchange interactions, which are entangled in many spin systems, particularly in spin-1 Bose-Einstein condensates. For this purpose, we put forward a sequence of rf pulses and the periodic dynamical decoupling sequence of optical Feshbach resonance pulses to control the dipolar and the spin-exchange interactions, respectively. Our analytic results and the numerical simulations demonstrate that either of the two interactions can be suppressed to make the other dominate the spin dynamics; furthermore, both of the interactions can be simultaneously suppressed to realize spinor-condensate-based magnetometers with a higher sensitivity. This manipulation method may find its wide applications in magnetic resonance and spintronics.

cond-mat.quant-gas↗

arXiv2011

Enhancement of spin coherence in a spin-1 Bose condensate by dynamical decoupling approaches

We present a theoretical investigation on the enhancement of the spin coherence with periodic, concatenated, or Uhrig dynamical decoupling $N$-pulse sequences in a $^{87}$Rb spin-1 Bose condensate, where the intrinsic dynamical instability in such a ferromagnetically interacting condensate causes spin decoherence and eventually leads to a multiple spatial-domain structure or a spin texture. Our results show that all the three sequences successfully enhance the spin coherence by pushing the wave vector of the most unstable mode in the condensate to a larger value. Among the three sequences with the same number of pulses, the concatenated one shows the best performance in preserving the spin coherence. Interestingly, we find that all the three sequences exactly follow the same enhancement law, $k_- T^{1/2} = c$, with $k_-$ the wave vector of the most unstable mode, $T$ the sequence period, and $c$ a sequence-dependent constant. Such a law between $k_-$ and $T$ is also derived analytically for an attractive scalar Bose condensate subjecting to a periodic dynamical decoupling sequence.

cond-mat.quant-gas↗

arXiv2011

Crtierion of effective centre-of-mass method in Quantum Mechanics

In describing the motion of atoms and clusters, we face with choosing quantum mechanics or classical mechanics under different conditions. In principle, there exist two criteria for this choice, but they do contradict in some cases though they are in agreement for other cases. Actually, this problem is closely related with the effective centre-of-mass method, the underlying application of quantum mechanics. It is shown that quantum mechanics must be selected for particle's motion when the de Broglie wave length of the mass centre is larger than the particle size, and in such case the effective centre-of-mass can be used in Quantum Mechanics. In order to test this conclusion, an easy-manufactured experiment is suggested.

quant-ph↗