First-principles calculation for displacive phase transition of atomic-scale precipitates in aluminum alloys

2021 ◽  
pp. 127569
Author(s):  
Jia Liang ◽  
Zi-Ran Liu ◽  
Kui Rao ◽  
Jing-Xin Hu ◽  
Dong-Yang Li
Keyword(s):  
Phase Transition ◽  
Aluminum Alloys ◽  
First Principles ◽  
Atomic Scale ◽  
First Principles Calculation ◽  
Displacive Phase Transition

Cesium under pressure: First-principles calculation of the bcc-to-fcc phase transition

1999 ◽  
Vol 59 (18) ◽  
pp. 11716-11719 ◽  
Author(s):  
S. Carlesi ◽  
A. Franchini ◽  
V. Bortolani ◽  
S. Martinelli
Keyword(s):  
Phase Transition ◽  
First Principles ◽  
First Principles Calculation ◽  
Fcc Phase

THE Ge(001) SURFACE RECONSTRUCTION: DFT AND MCS

1999 ◽  
Vol 06 (06) ◽  
pp. 1045-1051 ◽  
Author(s):  
YOSHIHIDE YOSHIMOTO ◽  
YOSHIMICHI NAKAMURA ◽  
HIROSHI KAWAI ◽  
MASARU TSUKADA ◽  
MASATOSHI NAKAYAMA
Keyword(s):  
Phase Transition ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculation ◽  
Transient Temperature ◽  
Diffraction Experiment ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
Flip Flop ◽  
X Ray

The problem of relative energetic stabilities of the high order reconstructions of the Ge(001) surface is revisited by a more refined first-principles calculation based on density functional theory. Using this result, we performed a Monte Carlo simulation of the phase transition, and obtained 315 K as the transition temperature of p(2× 1) → c(4× 2). This reproduces fairly well the transient temperature (250–350 K) observed by an X-ray diffraction experiment. The obtained geometry of the c(4× 2) structure compares well with an X-ray diffraction experiment. The potential energy curves of flip-flop motions of both single dimer and dimer in type-P defect are also obtained.

Structural phase transition and spin reorientation of LaFeO3 films under epitaxial strain

RSC Advances ◽  
2016 ◽  
Vol 6 (102) ◽  
pp. 100526-100531 ◽  
Author(s):  
A. J. Mao ◽  
H. Tian ◽  
X. Y. Kuang ◽  
J. W. Jia ◽  
J. S. Chai
Keyword(s):  
Phase Transition ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structural Phase ◽  
Spin Reorientation ◽  
First Principles Calculation ◽  
Epitaxial Strain

Structural phase transition and spin reorientation of orthoferrites LaFeO3 epitaxially grown along the pseudocubic (001) direction are investigated based on first-principles calculation.

Novel elastic evolution of carbide Mo2Ga2C under pressure: Ab initio theoretical investigation

2019 ◽  
Vol 33 (30) ◽  
pp. 1950358
Author(s):  
Rui Wu ◽  
Hai-Chen Wang ◽  
Yan Yang ◽  
Li Ma ◽  
Shan Jiang ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Elastic Constants ◽  
Pressure Dependence ◽  
First Principles ◽  
Phonon Mode ◽  
First Principles Calculation ◽  
Max Phases ◽  
Transverse Acoustic ◽  
Phonon Structure

The pressure dependence of elastic properties of Mo2Ga2C is studied via first-principles calculation. The present investigation shows that differing from other MAX phases, in Mo2Ga2C the [Formula: see text] is larger than [Formula: see text], because of the strong Ga–Ga interlayer bonds along [Formula: see text]-axis. Moreover, under pressure, the [Formula: see text] increases more rapidly, originating from the faster strengthening of Ga–Ga bonds. Interestingly, elastic constants [Formula: see text] soften under high pressure (more than 20 GPa). Especially, the calculated phonon structure demonstrates that transverse acoustic (TA) phonon mode also softens under pressure, implying possible phase transition. The reduction of [Formula: see text] and softening of phonon mode are attributed to significantly weakened Mo–Mo interaction in contrast to the strengthening of Ga–Ga bonds under high pressure. Our present results further indicate that Mo2Ga2C is more ductile under pressure.

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