Simulation of the third law free energies of face-centered-cubic and hexagonal-close-packed Lennard-Jones solids

2000 ◽  
Vol 113 (10) ◽  
pp. 4320-4330 ◽  
Author(s):  
Sweta Somasi ◽  
Bamin Khomami ◽  
Ronald Lovett
Keyword(s):  
Face Centered Cubic ◽  
Free Energies ◽  
Hexagonal Close Packed ◽  
The Third ◽  
Lennard Jones ◽  
Third Law ◽  
Face Centered

scholarly journals Stability and equation of state of face-centered cubic and hexagonal close packed phases of argon under pressure

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Agnès Dewaele ◽  
Angelika D. Rosa ◽  
Nicolas Guignot ◽  
Denis Andrault ◽  
João Elias F. S. Rodrigues ◽  
...  
Keyword(s):  
Equation Of State ◽  
Single Crystal ◽  
Single Crystal Sample ◽  
Moderate Pressure ◽  
Face Centered Cubic ◽  
Experimental Conditions ◽  
Crystal Sample ◽  
Hexagonal Close Packed ◽  
Face Centered ◽  
Fcc Phase

AbstractThe compression of argon is measured between 10 K and 296 K up to 20 GPa and and up to 114 GPa at 296 K in diamond anvil cells. Three samples conditioning are used: (1) single crystal sample directly compressed between the anvils, (2) powder sample directly compressed between the anvils, (3) single crystal sample compressed in a pressure medium. A partial transformation of the face-centered cubic (fcc) phase to a hexagonal close-packed (hcp) structure is observed above 4.2–13 GPa. Hcp phase forms through stacking faults in fcc-Ar and its amount depends on pressurizing conditions and starting fcc-Ar microstructure. The quasi-hydrostatic equation of state of the fcc phase is well described by a quasi-harmonic Mie–Grüneisen–Debye formalism, with the following 0 K parameters for Rydberg-Vinet equation: $$V_0$$ V 0 = 38.0 Å$$^3$$ 3 /at, $$K_0$$ K 0 = 2.65 GPa, $$K'_0$$ K 0 ′ = 7.423. Under the current experimental conditions, non-hydrostaticity affects measured P–V points mostly at moderate pressure ($$\le$$ ≤ 20 GPa).

scholarly journals Microstructure Refinement by Low-Temperature Ausforming in an Fe-Based Metastable High-Entropy Alloy

Metals ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 742
Author(s):  
Motomichi Koyama ◽  
Takeaki Gondo ◽  
Kaneaki Tsuzaki
Keyword(s):  
Low Temperature ◽  
Plastic Anisotropy ◽  
High Entropy Alloy ◽  
Face Centered Cubic ◽  
High Entropy ◽  
Microstructure Refinement ◽  
Hexagonal Close Packed ◽  
Solution Treated Condition ◽  
Solution Treated ◽  
Face Centered

The effects of ausforming in an Fe30Mn10Cr10Co high-entropy alloy on the microstructure, hardness, and plastic anisotropy were investigated. The alloy showed a dual-phase microstructure consisting of face-centered cubic (FCC) austenite and hexagonal close-packed (HCP) martensite in the as-solution-treated condition, and the finish temperature for the reverse transformation was below 200 °C. Therefore, low-temperature ausforming at 200 °C was achieved, which resulted in microstructure refinement and significantly increased the hardness. Furthermore, plasticity anisotropy, a common problem in HCP structures, was suppressed by the ausforming treatment. This, in turn, reduced the scatter of the hardness.

Observation of the Formation Processes of Hexagonal Close-packed and Face-centered Cubic Ru Nanoparticles

2019 ◽  
Vol 48 (9) ◽  
pp. 1062-1064 ◽  
Author(s):  
Naoki Araki ◽  
Kohei Kusada ◽  
Satoru Yoshioka ◽  
Takeharu Sugiyama ◽  
Toshiaki Ina ◽  
...  
Keyword(s):  
Face Centered Cubic ◽  
Formation Processes ◽  
Hexagonal Close Packed ◽  
Ru Nanoparticles ◽  
Face Centered

Stars and stripes. Nanoscale misfit dislocation patterns on surfaces

2002 ◽  
Vol 74 (9) ◽  
pp. 1663-1671 ◽  
Author(s):  
Raghani Pushpa ◽  
Shobhana Narasimhan
Keyword(s):  
Surface Structure ◽  
Misfit Dislocation ◽  
Domain Walls ◽  
Chemical Potential ◽  
Model System ◽  
Misfit Dislocations ◽  
Face Centered Cubic ◽  
Hexagonal Close Packed ◽  
Structure Changes ◽  
Face Centered

Close-packed metal surfaces and heteroepitaxial systems frequently display a structure consisting of regularly spaced misfit dislocations, with a network of domain walls separating face-centered cubic (fcc) and hexagonal close-packed (hcp) domains. These structures can serve as templates for growing regularly spaced arrays of nanoislands. We present a theoretical investigation of the factors controlling the size and shape of the domains, using Pt(111) as a model system. Upon varying the chemical potential, the surface structure changes from being unreconstructed to the honeycomb, wavy triangles, "bright stars", or Moiré patterns observed experimentally on Pt(111) and other systems. For the particular case of Pt(111), isotropically contracted star-like patterns are favored over uniaxially contracted stripes.

scholarly journals Свойства движущихся дискретных бризеров в бериллии

2018 ◽  
Vol 60 (5) ◽  
pp. 978
Author(s):  
O.B. Бачурина ◽  
P.T. Мурзаев ◽  
A.C. Семенов ◽  
E.A. Корзникова ◽  
C.B. Дмитриев
Keyword(s):  
Energy Transport ◽  
Interatomic Potential ◽  
Maximum Velocity ◽  
Face Centered Cubic ◽  
Sound Waves ◽  
Many Body ◽  
Hexagonal Close Packed ◽  
Bcc Lattice ◽  
Face Centered ◽  
The Many

AbstractDiscrete breathers (DBs) have been described among pure metals with face-centered cubic (FCC) and body-centered cubic (BCC) lattice, but for hexagonal close-packed (HCP) metals, their properties are little studied. In this paper, the properties of standing and moving DBs in beryllium HCP metal are analyzed by the molecular dynamics method using the many-body interatomic potential. It is shown that the DB is localized in a close-packed atomic row in the basal plane, while oscillations with a large amplitude along the close-packed row are made by two or three atoms, moving in antiphase with the nearest neighbors. Dependences of the DB frequency on the amplitude, as well as the velocity of the DB on its amplitude and on parameter δ, which determines the phase difference of the oscillations of neighboring atoms, are obtained. The maximum velocity of the DB movement in beryllium reaches 4.35 km/s, which is 33.7% of the velocity of longitudinal sound waves. The obtained results supplement our concepts about the mechanisms of localization and energy transport in HCP metals.

scholarly journals Close-packed block copolymer micelles induced by temperature quenching

2018 ◽  
Vol 115 (28) ◽  
pp. 7218-7223 ◽  
Author(s):  
Liwen Chen ◽  
Han Seung Lee ◽  
Sangwoo Lee
Keyword(s):  
Block Copolymer ◽  
Spherical Particles ◽  
Face Centered Cubic ◽  
Time Resolved ◽  
Hexagonal Close Packed ◽  
Block Copolymer Micelles ◽  
Copolymer Micelles ◽  
Crystal Grains ◽  
Self Assembled ◽  
Face Centered

Close-packed structures of uniformly sized spheres are ubiquitous across diverse material systems including elements, micelles, and colloidal assemblies. However, the controlled access to a specific symmetry of self-assembled close-packed spherical particles has not been well established. We investigated the ordering of spherical block copolymer micelles in aqueous solutions that was induced by rapid temperature changes referred to as quenching. As a function of quench depth, the quenched self-assembled block copolymer micelles formed three different close-packed structures: face-centered cubic (fcc), random stacking of hexagonal-close-packed layers (rhcp), and hexagonal-close-packed (hcp). The induced hcp and rhcp structures were stable for at least a few weeks when maintained at their quench temperatures, but heating or cooling these hcp and rhcp structures transformed both structures to fcc crystallites with coarsening of the crystal grains, which suggests that these noncubic close-packed structures are intermediate states. Time-resolved scattering experiments prove that the micellar rhcp structures do not originate from the rapid growth of competing close-packed structures. We speculate that the long-lived metastable hcp and rhcp structures originate from the small size of crystal grains, which introduces a nonnegligible Laplace pressure to the crystal domains. The reported transitions from the less stable hcp to the more stable rhcp and fcc are experimental observations of Ostwald’s rule manifesting the transition order of the key close-packed structures in the crystallization of close-packed uniform spheres.

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