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Register a new userTemperature dependent effective third order interatomic force constants from first principles
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The temperature dependent effective potential (TDEP) method is generalized beyond pair interactions. The second and third order force constants are determined consistently from ab initio molecular dynamics simulations at finite temperature. The reliability of the approach is demonstrated by calculations of the Mode Gruneisen parameters for Si. We show that the extension of TDEP to higher order allows for an efficient calculation of the phonon life time, in Si as well as in $epsilon$-FeSi, a system that exhibits anomalous softening with temperature.
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Using the density functional theory (DFT) formulated within the framework of the plane-wave basis projector augmented wave (PAW) method, the temperature-dependent elastic properties of MgRE (RE=Y, Dy, Pr, Sc, Tb) intermetallics with B2-type structure are presented from first-principles. Our calculations are based on the fact that the elastic moduli as a function of temperature mainly results from thermal expansion. The comparison between the predicted results and the available experimental data for a benchmark material NiAl provides good agreements. At $T=0K$, our calculated values of lattice parameter and elastic moduli for MgRE intermetallics show excellent agreement with previous theoretical results and experimental data. While temperature increases, we find that the elastic constants decrease and approach linearity at higher temperature and zero slope around zero temperature.
The identification of general principles for stabilizing magnetic skyrmion phases in bulk materials over wide ranges of temperatures is a prerequisite to the development of skyrmion-based spintronic devices. Lacunar spinels with the formula GaM4X8 with M=V, Mo; X=S, Se are a convenient case study towards this goal as they are some of the first bulk systems suggested to host equilibrium chiral skyrmions far from the paramagnetic transition. We derive the magnetic phase diagrams likely to be observed in these materials, accounting for all possible magnetic interactions, and prove that skyrmion stability in the lacunar spinels is a general consequence of their crystal symmetry rather than the details of the material chemistry. Our results are consistent with all experimental reports in this space and demonstrate that the differences in the phase diagrams of particular spinel chemistries are determined by magnetocrystalline anisotropy, up to a normalization factor. We conclude that skyrmion formation over wide ranges of temperatures can be expected in all lacunar spinels, as well as in a wide range of uniaxial systems with low magnetocrystalline anisotropy.
Using first-principles calculations based on density functional theory (DFT), we investigate the exchange interaction between a magnetic tip and a magnetic sample which is detected in magnetic exchange force microscopy (MExFM) and also occurs in spin-polarized scanning tunneling microscopy (SP-STM) experiments. As a model tip-sample system, we choose Fe tips and one monolayer Fe on W(001) which exhibits a checkerboard antiferromagnetic structure and has been previously studied with both SP-STM and MExFM. We calculate the exchange forces and energies as a function of tip-sample distance using different tip models ranging from single Fe atoms to Fe pyramids consisting of up to 14 atoms. We find that modelling the tip by a single Fe atom leads to qualitatively different tip-sample interactions than using clusters consisting of several atoms. Increasing the cluster size changes the calculated forces quantitatively enhancing the detectable exchange forces. Rotating the tip with respect to the surface unit cell has only a small influence on the tip-sample forces. Interestingly, the exchange forces on the tip atoms in the nearest and next-nearest layers from the apex atom are non-negligible and can be opposite to that on the apex atom for a small tip. In addition, the apex atom interacts not only with the surface atoms underneath but also with nearest-neighbors in the surface. We find that structural relaxations of tip and sample due to their interaction depend sensitively on the magnetic alignment of the two systems. As a result the onset of significant exchange forces is shifted towards larger tip-sample separations which facilitates their measurement in MExFM. At small tip-sample separations, structural relaxations of tip apex and surface atoms can either enhance or reduce the magnetic contrast measured in SP-STM
The Hugoniot curves for shock-compressed molybdenum with initial porosities of 1.0, 1.26, 1.83, and 2.31 are theoretically investigated. The method of calculations combines the first-principles treatment for zero- and finite-temperature electronic contribution and the mean-field-potential approach for the ion-thermal contribution to the total free energy. Our calculated results reproduce the Hugoniot properties of porous molybdenum quite well. At low porosity, in particular, the calculations show a complete agreement with the experimental measurements over the full range of data. For the two large porosity values of 1.83 and 2.31, our results are well in accord with the experimental data points up to the particle velocity of 3.5 km/s, and tend to overestimate the shock-wave velocity and Hugoniot pressure when further increasing the particle velocity. In addition, the temperature along the principal Hugoniot is also extensively investigated for porous molybdenum.
Two dimensionless fundamental physical constants, the fine structure constant $alpha$ and the proton-to-electron mass ratio $frac{m_p}{m_e}$ are attributed a particular importance from the point of view of nuclear synthesis, formation of heavy elements, planets, and life-supporting structures. Here, we show that a combination of these two constants results in a new dimensionless constant which provides the upper bound for the speed of sound in condensed phases, $v_u$. We find that $frac{v_u}{c}=alphaleft(frac{m_e}{2m_p}right)^{frac{1}{2}}$, where $c$ is the speed of light in vacuum. We support this result by a large set of experimental data and first principles computations for atomic hydrogen. Our result expands current understanding of how fundamental constants can impose new bounds on important physical properties.
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