Stress induced phase transition on the medium-high carbon alloy steel hardfacing coating during the work hardening process: Experiments and first-principles calculation

2016 ◽  
Vol 670 ◽  
pp. 49-56 ◽  
Author(s):  
Jian Yang ◽  
Caixia Wang ◽  
Xiaolei Xing ◽  
Yulin Yang ◽  
Xuejun Ren ◽  
...  
Keyword(s):  
Phase Transition ◽  
Alloy Steel ◽  
First Principles ◽  
Work Hardening ◽  
First Principles Calculation ◽  
High Carbon ◽  
Hardening Process

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.

THE STRUCTURE, MAGNETISM AND CONDUCTIVITY OF Li3V2(PO4)3: A THEORETICAL AND EXPERIMENTAL STUDY

2013 ◽  
Vol 27 (27) ◽  
pp. 1350199 ◽  
Author(s):  
ZHI-PING LIN ◽  
YU-JUN ZHAO ◽  
YAN-MING ZHAO
Keyword(s):  
Phase Transition ◽  
Experimental Study ◽  
First Principles ◽  
Magnetic Measurement ◽  
Structural Phase ◽  
Weak Ferromagnetism ◽  
First Principles Calculation ◽  
Experimental Investigations ◽  
Curie Constant ◽  
Theoretical Results

In this paper, we present a combination of first-principles and experimental investigations on the structural, magnetic and electronic properties of monoclinic Li 3 V 2( PO 4)3. The change of dielectric constant indicates that the structural phase transition appear around the temperature 120°C. The first-principles calculation and magnetic measurement display that Li 3 V 2( PO 4)3 is a compound with weak ferromagnetism, with Curie constant of C = 0.004 and Curie temperature of 140 K. The experimental and theoretical results demonstrated that the Li 3 V 2( PO 4)3 is a typical semiconductor.

Theoretical Study on the Phase Transition and the H/D Isotope Effect of Squaric Acid

2012 ◽  
Vol 189 ◽  
pp. 169-177 ◽  
Author(s):  
Takayoshi Ishimoto ◽  
Masanori Tachikawa
Keyword(s):  
Phase Transition ◽  
Isotope Effect ◽  
First Principles ◽  
Dielectric Material ◽  
Dielectric Materials ◽  
First Principles Calculation ◽  
Squaric Acid ◽  
Teller Distortion ◽  
Unit Structure ◽  
Hydrogen Bonded

We investigated the phase transition and the isotope effect in squaric acid (H2C4O4, abbreviated H2SQ), a hydrogen-bonded dielectric material. Using first-principles calculation, we found that Jahn-Teller distortion of the unit structure (C4H4O4) was the major driving force for the phase transition in the H2SQ crystal. In order to elucidate the isotope effect on the phase transition in deuterated squaric acid (D2SQ), we employed the multi-component molecular orbital (MC_MO) method, which directly takes into account the quantum effects of protons and deuterons. Using this model, we successfully predicted the difference between the phase transition temperature of H2SQ and that of D2SQ to be 192K, which is in reasonable agreement with the experimental value of 145 K. We found that the isotope effect in the H2SQ/D2SQ system was based more on shrinking distribution of the deuteron wave rather than that of the proton wave. When the MC_MO method was coupled with adequate cluster models, first-principles calculations were effective to determining the origin of the phase transition and the H/D isotope effect in hydrogen-bonded dielectric materials.

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