Reversibility of the structural transition in single crystal iron driven by uniaxial and triaxial strains: Atomistic study

2021 ◽  
Vol 191 ◽  
pp. 106064
Author(s):  
Xiu-Xia Guo ◽  
Jian-Li Shao ◽  
Guo Lu
1991 ◽  
Vol 60 (1) ◽  
pp. 294-299 ◽  
Author(s):  
Susumu Hirakata ◽  
Midori Tanaka ◽  
Kay Kohn ◽  
Eiji Kita ◽  
Kiiti Siratori ◽  
...  

2013 ◽  
Vol 68 (12) ◽  
pp. 1279-1287 ◽  
Author(s):  
Oliver Niehaus ◽  
Bernard Chevalier ◽  
Paula M. Abdala ◽  
Florian Winter ◽  
Rainer Pöttgen

X-Ray-pure samples of the solid solutions (Ce1-xLax)RuSn were obtained up to x=0.5. Powder diffraction data show the CeRuSn-type superstructure up to x ≈ 0:3 and the CeCoAl-type subcell for higher lanthanum contents. The structure of a single crystal with x=0.5 was refined on the basis of single-crystal X-ray diffractometer data: CeCoAl type, C2=m, a=1160.8(2), b=477.6(1), c=511.6(1) pm, β = 102:97(2)°, wR=0.0510, 444 F2 values, 20 variables. Magnetic investigations were performed for all samples up to a lanthanum content of x=0.4. No cooperative phenomena could be observed, and all samples show Curie-Weiss behavior above a certain temperature. The cerium valence is about 3.32(2) for all samples of the solid solution. Hence, La3+ has to replace Ce3+ as well as Ce4+ in a particular quantity. The electrical resistivity measurements confirm the suppression of the magnetic ordering and the structural transition upon replacement of cerium by lanthanum. 119Sn Mössbauer spectra of samples with x=0.2 and 0.5 are indicative of single tin sites with isomer shifts of δ =1.86(1)mm s-1 for x=0.2 and δ =1.88(1)mm s-1 for x=0.5. Both signals are subject to significant quadrupole splitting, a consequence of the low site symmetry. Results of XANES measurements are perfectly in line with the cerium valences determined by susceptibility measurements and yield a constant value of 3.16(1) for all investigated compounds


2019 ◽  
Vol 21 (32) ◽  
pp. 17655-17661
Author(s):  
Mengya Lu ◽  
Di Zhou ◽  
Fangfei Li ◽  
Yongfu Liang ◽  
Qiang Zhou ◽  
...  

Hydrogen chloride (HCl) is the simplest hydrogen-bonded molecule and has attracted a great deal of attention owing to its interesting structural changes triggered by pressure or temperature.


1993 ◽  
Vol 316 ◽  
Author(s):  
Dale E. Alexander ◽  
Eric E. Fullerton ◽  
P.M. Baldo ◽  
C.H. Sowers ◽  
L. E. Rehn

ABSTRACTIon mixing was studied in polycrystalline Nb/V and single-crystal Mo/V superlattices and in bilayers of the same materials. Systematic variation in the modulation wavelength, Λ, revealed a factor of three decrease in mixing efficiency at small Λ for Nb/V. The decrease appears to coincide with a structural transition in which the Nb/V superlattices become coherent. The results are consistent with a diffusion-induced grain boundary migration interpretation of mixing during irradiation.


Author(s):  
Ishraq Shabib ◽  
Mohammad Abu-Shams ◽  
Mujibur R. Khan

The objective of this study is to examine lattice thermal conductivity (κ) of Fe-Cr alloys containing different 〈001〉 tilt grain boundaries (GBs). The effects of Cr concentration (2 and 10%) and three different 〈001〉 tilt boundaries (Σ5{310}, Σ13{510}, and Σ17{530}) have been examined at 70K using the reverse non-equilibrium molecular dynamics (rNEMD) simulation technique. The results exhibit higher κ for Fe or Fe-Cr models with Σ5[310] GB. The values are 2–4% and 12–16% more than those of models with Σ13[510] and Σ17[530] GBs, respectively. Pure Fe single crystal models exhibit higher conductivities than Fe/Fe-Cr models with various Σ tilt boundaries. κ decreases 7–9% as GBs are introduced into the pure Fe single crystal models. On the other hand, the conductivities of Fe-Cr models are affected more by the Cr concentration than the presence of a particular GB. As 10% Cr is added into the system the conductivity decreases by 7.6–9.4% compared to the pure Fe models.


2015 ◽  
Vol 17 (39) ◽  
pp. 26359-26368 ◽  
Author(s):  
Yun Yang ◽  
Xin Su ◽  
Shilie Pan ◽  
Zhihua Yang

NaCa4B3O9, NaCaBO3, NaSrBO3 and Li4CaB2O6 are characterized by single crystal X-ray diffraction. The effect of cations on structural cannot be neglected.


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