scholarly journals Materials synthesis, neutron powder diffraction, and first-principles calculations of (MoxSc1−x)2AlC i−MAX phase used as parent material for MXene derivation

2019 ◽  
Vol 3 (11) ◽  
Author(s):  
A. Mockute ◽  
Q. Tao ◽  
M. Dahlqvist ◽  
J. Lu ◽  
S. Calder ◽  
...  
ChemInform ◽  
2007 ◽  
Vol 38 (45) ◽  
Author(s):  
Efrain E. Rodriguez ◽  
Frederic Poineau ◽  
Anna Llobet ◽  
Alfred P. Sattelberger ◽  
Joydeep Bhattacharjee ◽  
...  

2007 ◽  
Vol 129 (33) ◽  
pp. 10244-10248 ◽  
Author(s):  
Efrain E. Rodriguez ◽  
Frederic Poineau ◽  
Anna Llobet ◽  
Alfred P. Sattelberger ◽  
Joydeep Bhattacharjee ◽  
...  

Crystals ◽  
2021 ◽  
Vol 11 (12) ◽  
pp. 1445
Author(s):  
Tahani A. Alrebdi ◽  
Mohammed Benali Kanoun ◽  
Souraya Goumri-Said

We investigated structure optimization, mechanical stability, electronic and bonding properties of the nanolaminate compounds Ti2PbC, Zr2PbC, and Hf2PbC using the first-principles calculations. These structures display nanolaminated edifices where MC layers are interleaved with Pb. The calculation of formation energies, elastic moduli and phonons reveal that all MAX phase systems are exothermic, and are intrinsically and dynamically stable at zero and under pressure. The mechanical and thermal properties are reported with fundamental insights. Results of bulk modulus and shear modulus show that the investigated compounds display a remarkable hardness. The elastic constants C11 and C33 rise more quickly with an increase in pressure than that of other elastic constants. Electronic and bonding properties are investigated through the calculation of electronic band structure, density of states, and charge densities.


2010 ◽  
Vol 132 (25) ◽  
pp. 8732-8746 ◽  
Author(s):  
Karen E. Johnston ◽  
Chiu C. Tang ◽  
Julia E. Parker ◽  
Kevin S. Knight ◽  
Philip Lightfoot ◽  
...  

1997 ◽  
Vol 495 ◽  
Author(s):  
Rustum Roy

ABSTRACTCareless claims by scientists are often expanded further by journalists and grossly distort the scientific “truths” passed on to the public and policy maker. Recently, such overclaims have invaded the field of materials synthesis.The real first principles of materials synthesis, based on the work of V.M. Goldschmidt (and Linus Pauling), have proved to be, and continue to be, very successful. By combining such principles with Edison's methodology of careful observation, precise experimentation and rapid feedback, thousands of new (inorganic) phases have been, and continue to be made (since 1948, several hundred from our own laboratory), producing dozens of useful, widely commercialized materials.In contrast, in spite of seventy years of trying, the so-called “first principles” calculations (from the quantum mechanics of cores and electrons) have utterly failed to actually predict and synthesize a single new material or add anything to the deep and reliable insights of well known chemical theories. It is clear that what students and researchers in contemporary materials synthesis need most is a thorough grounding in crystal chemistry and phase equilibria (including metastable equilibria).The history of the “C3N4” failure, as a harder than diamond candidate, is prototypical of the”calculating” approach to synthesis. It is contrasted with short summaries on four recent real advances into completely new processes for diamond synthesis.


2010 ◽  
Vol 183 (1) ◽  
pp. 10-19 ◽  
Author(s):  
M.H. Braga ◽  
J.J.A. Ferreira ◽  
J. Siewenie ◽  
Th. Proffen ◽  
S.C. Vogel ◽  
...  

ChemInform ◽  
2010 ◽  
Vol 41 (15) ◽  
Author(s):  
M. H. Braga ◽  
J. J. A. Fereira ◽  
J. Siewenie ◽  
Th. Proffen ◽  
S. C. Vogel ◽  
...  

2018 ◽  
Vol 32 (15) ◽  
pp. 1850160 ◽  
Author(s):  
L. Chen ◽  
G. Duan ◽  
X. F. Gao ◽  
C. L. Wang

The formation and migration energies of the mono-vacancy in M3AC2 have been investigated using first-principles calculations. The results have shown that M element vacancy formation is the most energetically difficult in M3AC2. The A atomic layer is the most active one. It was also found that the energies of mono-vacancy formation and migration in Ti3AlC2 are higher than that in Ti3SiC2 and Ti3GeC2. Moreover, our calculation of the density of state confirms the conclusion that Ti3AlC2 is the most stable in the selected M3AC2 materials under high-temperature or irradiation environment conditions. These results could provide theoretical insights for the experimental results that Ti3AlC2 has a better radiation resistance than Ti3SiC2 and Ti3GeC2.


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