scholarly journals Generalization of the Unified Analytic Melt-Shear Model to Multi-Phase Materials: Molybdenum as an Example

Crystals ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 86 ◽  
Author(s):  
Leonid Burakovsky ◽  
Darby Luscher ◽  
Dean Preston ◽  
Sky Sjue ◽  
Diane Vaughan

The unified analytic melt-shear model that we introduced a decade ago is generalized to multi-phase materials. A new scheme for calculating the values of the model parameters for both the cold ( T = 0 ) shear modulus ( G ) and the melting temperature at all densities ( ρ ) is developed. The generalized melt-shear model is applied to molybdenum, a multi-phase material with a body-centered cubic (bcc) structure at low ρ which loses its dynamical stability with increasing pressure (P) and is therefore replaced by another (dynamically stable) solid structure at high ρ . One of the candidates for the high- ρ structure of Mo is face-centered cubic (fcc). The model is compared to (i) our ab initio results on the cold shear modulus of both bcc-Mo and fcc-Mo as a function of ρ , and (ii) the available theoretical results on the melting of bcc-Mo and our own quantum molecular dynamics (QMD) simulations of one melting point of fcc-Mo. Our generalized model of G ( ρ , T ) is used to calculate the shear modulus of bcc-Mo along its principal Hugoniot. It predicts that G of bcc-Mo increases with P up to ∼240 GPa and then decreases at higher P. This behavior is intrinsic to bcc-Mo and does not require the introduction of another solid phase such as Phase II suggested by Errandonea et al. Generalized melt-shear models for Ta and W also predict an increase in G followed by a decrease along the principal Hugoniot, hence this behavior may be typical for transition metals with ambient bcc structure that dynamically destabilize at high P. Thus, we concur with the conclusion reached in several recent papers (Nguyen et al., Zhang et al., Wang et al.) that no solid-solid phase transition can be definitively inferred on the basis of sound velocity data from shock experiments on Mo. Finally, our QMD simulations support the validity of the phase diagram of Mo suggested by Zeng et al.

Crystals ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 537
Author(s):  
Samuel R. Baty ◽  
Leonid Burakovsky ◽  
Daniel Errandonea

Copper has been considered as a common pressure calibrant and equation of state (EOS) and shock wave (SW) standard, because of the abundance of its highly accurate EOS and SW data, and the assumption that Cu is a simple one-phase material that does not exhibit high pressure (P) or high temperature (T) polymorphism. However, in 2014, Bolesta and Fomin detected another solid phase in molecular dynamics simulations of the shock compression of Cu, and in 2017 published the phase diagram of Cu having two solid phases, the ambient face-centered cubic (fcc) and the high-PT body-centered cubic (bcc) ones. Very recently, bcc-Cu has been detected in SW experiments, and a more sophisticated phase diagram of Cu with the two solid phases was published by Smirnov. In this work, using a suite of ab initio quantum molecular dynamics (QMD) simulations based on the Z methodology, which combines both direct Z method for the simulation of melting curves and inverse Z method for the calculation of solid–solid phase boundaries, we refine the phase diagram of Smirnov. We calculate the melting curves of both fcc-Cu and bcc-Cu and obtain an equation for the fcc-bcc solid–solid phase transition boundary. We also obtain the thermal EOS of Cu, which is in agreement with experimental data and QMD simulations. We argue that, despite being a polymorphic rather than a simple one-phase material, copper remains a reliable pressure calibrant and EOS and SW standard.


Molecules ◽  
2019 ◽  
Vol 24 (3) ◽  
pp. 552
Author(s):  
Bo Li ◽  
Liqing He ◽  
Jianding Li ◽  
Hai-Wen Li ◽  
Zhouguang Lu ◽  
...  

Here we report a Ti50V50-10 wt.% C alloy with a unique lattice and microstructure for hydrogen storage development. Different from a traditionally synthesized Ti50V50 alloy prepared by a melting method and having a body-centered cubic (BCC) structure, this Ti50V50-C alloy synthesized by a mechanical alloying method is with a face-centered cubic (FCC) structure (space group: Fm-3m No. 225). The crystalline size is 60 nm. This alloy may directly absorb hydrogen near room temperature without any activation process. Mechanisms of the good kinetics from lattice and microstructure aspects were discussed. Findings reported here may indicate a new possibility in the development of future hydrogen storage materials.


2007 ◽  
Vol 567-568 ◽  
pp. 181-184 ◽  
Author(s):  
Jenő Gubicza ◽  
Sergey V. Dobatkin ◽  
Z. Bakai ◽  
Nguyen Q. Chinh ◽  
Terence G. Langdon

The correlation between the microstructure and the mechanical behavior of ultrafinegrained face centered cubic (f.c.c.) metals processed by equal-channel angular pressing (ECAP) was studied. It was found that the maximum value of the yield strength obtained at high strains is determined by the shear modulus and the saturation value of the dislocation density according to the Taylor equation. It was also revealed that the value of the parameter α in this equation decreases with decreasing stacking fault energy, indicating the effect of different geometrical arrangements of dislocations in the grain boundaries. In addition, it was shown that for ECAP processed Cu, the ductility decreases with increasing strain but at extremely high strains the ductility is partially restored due to a recovery of the grain boundary structure.


2009 ◽  
Vol 23 (24) ◽  
pp. 4943-4952
Author(s):  
LASKO BASNARKOV ◽  
VIKTOR URUMOV

We consider two types of motion, one with particle occupying only the sites on a given regular lattice and another when the bonds between neighboring lattice sites are displaced to the positions of the neighboring bonds. We refer to these models as site- and bond-diffusion. The latter is equivalent to site-diffusion on a lattice constructed from the middle points on each bond of the original lattice. The transition probability is assumed equal to all neighboring positions. The diffusion constant is obtained by periodic orbit theory for all Archimedean lattices, as well as some three-dimensional lattices (cubic, diamond, body centered cubic and face centered cubic lattice). Every single step of bond-motion is expressed through two site-motion steps. Analytic results for the diffusion constant for bond-diffusion for square, triangular and Kagomé lattice are also obtained. Kurtosis is calculated for site-diffusion on square and (4, 82)-lattice, to estimate the deviation of the distribution of displacements from the Gaussian. All theoretical results are verified with numerical simulation.


2000 ◽  
Vol 15 (7) ◽  
pp. 1429-1432 ◽  
Author(s):  
M. K. Datta ◽  
S. K. Pabi ◽  
B. S. Murty

An allotropic transition from face-centered-cubic (fcc) to hexagonal-close-packed (hcp) Ni(Si) solid solution in Ni95Si5 and Ni90Si10 during nanocrystallization by mechanical alloying is reported. The transformation was identified as a defect-induced melting accompanied by a volume expansion of 8.6% and was observed when fcc Ni(Si) reached a critical crystallite size of 10 nm. Calculation based on equation of state showed that a 37% reduction in tetragonal shear modulus and a negative pressure of about 8.7 GPa were generated at the onset of transformation.


2004 ◽  
Vol 19 (6) ◽  
pp. 1696-1702 ◽  
Author(s):  
X. Zhang ◽  
A. Misra ◽  
R.K. Schulze ◽  
C.J. Wetteland ◽  
H. Wang ◽  
...  

Bulk austenitic stainless steels (SS) have a face-centered cubic (fcc) structure. However, sputter deposited films synthesized using austenitic stainless steel targets usually exhibit body-centered cubic (bcc) structure or a mixture of fcc and bcc phases. This paper presents studies on the effect of processing parameters on the phase stability of 304 and 330 SS thin films. The 304 SS thin films with in-plane, biaxial residual stresses in the range of approximately 1 GPa (tensile) to approximately 300 MPa (compressive) exhibited only bcc structure. The retention of bcc 304 SS after high-temperature annealing followed by slow furnace cooling indicates depletion of Ni in as-sputtered 304 SS films. The 330 SS films sputtered at room temperature possess pure fcc phase. The Ni content and the substrate temperature during deposition are crucial factors in determining the phase stability in sputter deposited austenitic SS films.


2021 ◽  
Author(s):  
Jiro Kitagawa ◽  
Naoki Ishizu ◽  
Shusuke Hamamoto

The first purpose of this chapter is materials research on face-centered-cubic (fcc) high-entropy alloy (HEA) superconductors, which have not yet been reported. We have investigated several Nb-containing multicomponent alloys. Although we succeeded in obtaining Nb-containing samples with the dominant fcc phases, no superconducting signals appeared in these samples down to 3 K. The microstructure analyses revealed that all samples were multi-phase, but the existence of several new Nb-containing HEA phases was confirmed in them. The second purpose is the report of materials research on the Mn5Si3-type HEA superconductors. This hexagonal structure offers various intermetallic compounds, which often undergo a superconducting state. The Mn5Si3-type HEA is classified into the multisite HEA, which possesses the high degree of freedom in the materials design and is good platform for studying exotic HEA superconductors. We have successfully found a single-phase Mn5Si3-type HEA, which, however, does not show a superconducting property down to 3 K. The attempt of controlling the valence electron count was not successful.


2021 ◽  
Vol 118 (9) ◽  
pp. e2017809118
Author(s):  
Babak Sadigh ◽  
Luis Zepeda-Ruiz ◽  
Jonathan L. Belof

Nonequilibrium processes during solidification can lead to kinetic stabilization of metastable crystal phases. A general framework for predicting the solidification conditions that lead to metastable-phase growth is developed and applied to a model face-centered cubic (fcc) metal that undergoes phase transitions to the body-centered cubic (bcc) as well as the hexagonal close-packed phases at high temperatures and pressures. Large-scale molecular dynamics simulations of ultrarapid freezing show that bcc nucleates and grows well outside of the region of its thermodynamic stability. An extensive study of crystal–liquid equilibria confirms that at any given pressure, there is a multitude of metastable solid phases that can coexist with the liquid phase. We define for every crystal phase, a solid cluster in liquid (SCL) basin, which contains all solid clusters of that phase coexisting with the liquid. A rigorous methodology is developed that allows for practical calculations of nucleation rates into arbitrary SCL basins from the undercooled melt. It is demonstrated that at large undercoolings, phase selections made during the nucleation stage can be undone by kinetic instabilities amid the growth stage. On these bases, a solidification–kinetic phase diagram is drawn for the model fcc system that delimits the conditions for macroscopic grains of metastable bcc phase to grow from the melt. We conclude with a study of unconventional interfacial kinetics at special interfaces, which can bring about heterogeneous multiphase crystal growth. A first-order interfacial phase transformation accompanied by a growth-mode transition is examined.


1982 ◽  
Vol 26 ◽  
pp. 137-140
Author(s):  
George E. Hicho ◽  
Earl E. Eaton

In the steel hardening process, steel is heated to a temperature where a face-centered-cubic solid phase called austenite is formed. After a stabilization period, the steel is quenched into a medium which transforms the austenite into a metastable, body-centered-tetragonal solid phase called martensite. On occasion the austenite is not entirely transformed into martensite and some austenite remains. This untransformed (retained) austenite is sometimes detrimental to the finished product, and often there are requirements as to the amount of retained austenite permitted In the finished product.X-ray diffraction procedures (XRD) are normally used to determine the amount of retained austenite and this paper describes the preparation and characterization of the Standard Reference Materials used to calibrate x-ray diffraction units.


1987 ◽  
Vol 35 (5) ◽  
pp. 1883-1890 ◽  
Author(s):  
Norman D. Cook ◽  
Valerio Dallacasa

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