Measurements of X-Ray Lattice Constant, Thermal Expansivity, and Isothermal Compressibility of Argon Crystals

Peterson, O. G.; Batchelder, D. N.; Simmons, R. O.

doi:10.1103/physrev.150.703

Cited by 346 publications

(88 citation statements)

References 35 publications

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“…23,24 First, we have performed benchmark calculations using the DFT/ PBE-D2 method and four solid systems, Ne, Ar, Kr and Si, as a test bed, as both experimental and previous DFT/PBE-D2 calculation results for these elemental solids and their lattice constants are available. [28][29][30][31][32][33] As shown in the Appendix, our DFT/PBE-D2 calculations reproduce recent theoretical results for these systems very well. 32 However, one difference between DFT/PBE-D2 and DFT/PW91-vdW result of Si is found, which will be discussed below.…”

supporting

confidence: 70%

Elastic properties of poly(vinyldene fluoride) (PVDF) crystals: A density functional theory study

Pei

Zeng

2011

Journal of Applied Physics

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We computed structural and elastic properties of totally nine phases of poly(vinyldene fluoride) (PVDF) crystals using the density-functional theory (DFT) method with and without inclusion of the dispersion corrections. In addition to the four known crystalline forms, mechanic properties of five theoretically predicted crystalline forms of PVDF are also investigated. The all-trans form I p exhibits the largest cohesive energy, bulk, and Young's modulus among the nine crystalline forms. The DFT calculations suggest that the d crystalline forms (III au , III pu , III pd , and III ad ) possess poor chain rigidity among the nine PVDF crystalline forms. In contrast, a change of relative orientation of PVDF chains does not lead to significant change in cohesive energy and mechanic properties. A comparison of the cohesive energies of nine crystalline forms of PVDF suggests that the theoretically proposed crystalline forms of PVDF are quite stable.

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supporting

confidence: 70%

Elastic properties of poly(vinyldene fluoride) (PVDF) crystals: A density functional theory study

Pei

Zeng

2011

Journal of Applied Physics

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“…The effect of the impurity mass on the quantum delocalization is important at low temperatures, as shown in Fig. 24, where dashed and continuous lines correspond to projections of the impurity density on the [110] silicon axis for D and H, respectively, at 40 K. The deuterium distribution has the usual shape for particles undergoing semiclassical motion, in line with the fact that at T ≥ 40 K a linear Arrhenius plot was found for this impurity 220 . The diffusion of H and D in crystalline silicon was also studied by path-integral methods in Ref.…”

Section: B Diffusionsupporting

confidence: 54%

“…This provides information on the delocalization of the considered particle in the two potential wells, corresponding to two adjacent energy minima (BC sites). A projection of the probability density of hydrogen in silicon along the [110] crystal direction is displayed in Fig. 23.…”

Section: B Diffusionmentioning

confidence: 99%

Path-integral simulation of solids

Herrero

Ramı́rez

2014

J. Phys.: Condens. Matter

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The path-integral formulation of the statistical mechanics of quantum many-body systems is described, with the purpose of introducing practical techniques for the simulation of solids. Monte Carlo and molecular dynamics methods for distinguishable quantum particles are presented, with particular attention to the isothermal-isobaric ensemble. Applications of these computational techniques to different types of solids are reviewed, including noble-gas solids (helium and heavier elements), group-IV materials (diamond and elemental semiconductors), and molecular solids (with emphasis on hydrogen and ice). Structural, vibrational, and thermodynamic properties of these materials are discussed. Applications also include point defects in solids (structure and diffusion), as well as nuclear quantum effects in solid surfaces and adsorbates. Different phenomena are discussed, as solid-to-solid and orientational phase transitions, rates of quantum processes, classical-to-quantum crossover, and various finite-temperature anharmonic effects (thermal expansion, isotopic effects, electron-phonon interactions). Nuclear quantum effects are most remarkable in the presence of light atoms, so that especial emphasis is laid on solids containing hydrogen as a constituent element or as an impurity.

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“…First, we determined the absolute pressure drop ΔP Ar (i.e., 4 mTorr) in the manifold to grow a (111) monolayer of a solid film of Ar (Matheson of Canada Ltd., 99.9995%) on the Pt substrate. 33,34 Given the value of ΔP Ar and taking the atomic density of an Ar monolayer (n Ar ) as that corresponding to a (111) plane in the bulk of solid Ar at 20 K (i.e., n Ar = 8.167 × 10 14 cm −2 ), 35,36 the ΔP for a gas or vapor was thus converted into a surface number density (n S ) with the relation n S = (n Ar /ΔP Ar )ΔP. 37 The uncertainty in this n S value arises essentially from the error in the individual pressure measurement ΔP at ±2.5% and in the value taken for n Ar at ±5% for a combined uncertainty of ±10%.…”

Section: Methodsmentioning

confidence: 99%

Absolute cross sections for electronic excitations of cytosine by low energy electron impact

Bazin

Michaud

Sanche

2010

The Journal of Chemical Physics

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The absolute cross sections (CS) for electronic excitations of cytosine by electron impact between 5 and 18 eV were measured by electron-energy loss (EEL) spectroscopy of the molecule deposited at low coverage on an inert Ar substrate. The lowest EEL features found at 3.55 and 4.02 eV are ascribed to transitions from the ground state to the two lowest triplet 1 3 A′(π→π*) and 2 3 A′ (π→π*) valence states of the molecule. Their energy dependent CS exhibit essentially a common maximum at about 6 eV with a value of 1.84 × 10 −17 cm 2 for the former and 4.94 × 10 −17 cm 2 for the latter. In contrast, the CS for the next EEL feature at 4.65 eV, which is ascribed to the optically allowed transition to the 2 1 A′(π→π*) valence state, shows only a steep rise to about 1.04 × 10 −16 cm 2 followed by a monotonous decrease with the incident electron energy. The higher EEL features at 5.39, 6.18, 6.83, and 7.55 eV are assigned to the excitations of the 3 3, 1 A′(π→π*), 4 1 A′(π→π*), 5 1 A′(π→π*), and 6 1 A′(π→π*) valence states, respectively. The CS for the 3 3, 1 A′ and 4 1 A′ states exhibit a common enhancement at about 10 eV superimposed on a more or less a steep rise, reaching respectively a maximum of 1.27 and 1.79 × 10 −16 cm 2 , followed by a monotonous decrease. This latter enhancement and the maximum seen at about 6 eV in the lowest triplet states correspond to the core-excited electron resonances that have been found by dissociative electron attachment experiments with cytosine in the gas phase. The weak EEL feature found at 5.01 eV with a maximum CS of 3.8 × 10 −18 cm 2 near its excitation threshold is attributed to transitions from the ground state to the 1 3, 1 A″(n→π*) states. The monotonous rise of the EEL signal above 8 eV is attributed to the ionization of the molecule. It is partitioned into four excitation energy regions at about 8.55, 9.21, 9.83, and 11.53 eV, which correspond closely to the ionization energies of the four highest occupied molecular orbitals of cytosine. The sum of the ionization CS for these four excitation regions reaches a maximum of 8.1 × 10 −16 cm 2 at the incident energy of 13 eV.

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Measurements of X-Ray Lattice Constant, Thermal Expansivity, and Isothermal Compressibility of Argon Crystals

Cited by 346 publications

References 35 publications

Elastic properties of poly(vinyldene fluoride) (PVDF) crystals: A density functional theory study

Elastic properties of poly(vinyldene fluoride) (PVDF) crystals: A density functional theory study

Path-integral simulation of solids

Absolute cross sections for electronic excitations of cytosine by low energy electron impact

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