Structural stability and electronic structures of (111) twin boundaries in the rock-salt MnS

2014 ◽  
Vol 582 ◽  
pp. 181-185 ◽  
Author(s):  
Y.B. Xue ◽  
Y.T. Zhou ◽  
D. Chen ◽  
X.L. Ma
Keyword(s):  
Structural Stability ◽  
Rock Salt ◽  
Electronic Structures ◽  
Twin Boundaries

Relation of Phase Stability Boundary to the Fill-Up Bonding States In Ni3V,Co3V and Fe3V

1990 ◽  
Vol 213 ◽  
Author(s):  
W. Lin ◽  
Jian-Hua Xu ◽  
A.J. Freeman
Keyword(s):  
Structural Stability ◽  
Electronic Structures ◽  
Local Density ◽  
Stability Boundary ◽  
The Self ◽  
Orbital Method ◽  
Density Approximation ◽  
Cohesive Properties ◽  
Self Consistent ◽  
Electronic Concentration

ABSTRACTThe electronic structures and cohesive properties of the intermetallics Ni3V, Co3V, and Fe3V in the L12 structure have been studied using the self-consistent total energy linear muffin-tin orbital method based on the local density approximation. The simple rigid-band concept appears to be adequate to explain the structural stability of these compounds. Further,the structural stability of the pseudobinary compounds (Ni,Co,Fe)3V has been investigated based on the rigid-band scheme. The correlation between the electronic concentration and the crystal structure is shown to be related to the fill-up of the bonding states.

Bandfilling and structural stability of trialuminides: YAl3, ZrAl3, and NbAl3

1991 ◽  
Vol 6 (6) ◽  
pp. 1188-1199 ◽  
Author(s):  
Jian-hua Xu ◽  
A.J. Freeman
Keyword(s):  
Transition Metal ◽  
Structural Stability ◽  
Electronic Structures ◽  
Local Density ◽  
Metal Carbides ◽  
Metal Compounds ◽  
Cohesive Properties ◽  
Valence Electrons ◽  
Stable Forms ◽  
Covalent Interactions

The cohesive properties and electronic structures versus the structural stability of transition-metal trialuminides YAl3, ZrAl3, and NbAl3 in their cubic L12, tetragonal DO22, and naturally stable forms (i.e., the DO19 structure for YAl3 and the DO23 structure for ZrAl3) have been investigated using a total energy local-density approach. The variation of structural stability with transition-metal constituent can be simply understood in terms of the bandfilling of the bonding states in the rigid band sense, with the valence electrons gradually filling the bonding states on going from YAl3, ZrAl3 to NbAl3. This leads to a phase transition from the cubic L12 structure (for YAl3) to the tetragonal DO22 structure (for NbAl3). It is argued that this criterion may also apply to explain the variation of the structural stability of other transition-metal compounds (such as transition-metal carbides, nitrides, silicides, etc.) that are dominated by covalent interactions between the transition-metal d and the metalloid p states.

Structural, stability and electronic properties of C15-AB2 (A = Ti, Zr; B = Cr) intermetallic compounds and their hydrides: An ab initio study

2014 ◽  
Vol 28 (17) ◽  
pp. 1450105 ◽  
Author(s):  
Reza Sarhaddi ◽  
Hadi Arabi ◽  
Faiz Pourarian
Keyword(s):  
Electronic Properties ◽  
Intermetallic Compounds ◽  
Enthalpy Of Formation ◽  
Structural Stability ◽  
Electronic Structures ◽  
Density Functional ◽  
Site Preference ◽  
Hydrogen Atoms ◽  
The Stability ◽  
The Enthalpy Of Formation

The structural, stability and electronic properties of C15- AB 2 ( A = Ti , Zr ; B = Cr ) isomeric intermetallic compounds were systematically investigated by using density functional theory (DFT) and plane-wave pseudo-potential (PW-PP) method. The macroscopic properties including the lattice constant, bulk modulus and stability for these compounds were studied before and after hydrogenation. For parent compounds, the enthalpy of formation was evaluated with regard to their bulk modules and electronic structures. After hydrogenation of compounds at different interstitial tetrahedral sites ( A 2 B 2, A 1 B 3, B 4), a volume expansion was found for hydrides. The stability properties of hydrides characterized the A 2 B 2 sites as the site preference of hydrogen atoms for both compounds. The Miedema's "reverse stability" rule is also satisfied in these compounds as lower the enthalpy of formation for the host compound, the more stable the hydride. Analysis of microscopic properties (electronic structures) after hydrogenation at more stable interstitial site ( A 2 B 2) shows that the H atoms interact stronger with the weaker (or non) hydride forming element B   (Cr) than the hydride forming element A  ( Ti/Zr ). A correlation was also found between the stability of the hydrides and their electronic structure: the deeper the hydrogen band, the less stable the hydride.

Atomic structures of twin boundaries in CoO

2021 ◽  
Author(s):  
Wandong Xing ◽  
Yang Zhang ◽  
Jizhe Cui ◽  
Shiyou Liang ◽  
Fanyan Meng ◽  
...  
Keyword(s):  
Rock Salt ◽  
Face Centered Cubic ◽  
Twin Boundaries ◽  
Fcc Metals ◽  
Atomic Structures ◽  
Twinning Plane ◽  
Face Centered ◽  
Fcc Structure

The twinning plane of crystals with face-centered-cubic (FCC) structure is usually the (111) plane, as found in FCC metals and oxides with FCC sublattice of oxygen, like rock-salt-type NiO and...

scholarly journals Bonding diversity in rock salt-type tellurides: examining the interdependence between chemical bonding and materials properties

RSC Advances ◽  
2021 ◽  
Vol 11 (34) ◽  
pp. 20679-20686
Author(s):  
Jasmin Simons ◽  
Jan Hempelmann ◽  
Kai S. Fries ◽  
Peter C. Müller ◽  
Richard Dronskowski ◽  
...  
Keyword(s):  
Solid State ◽  
Physical Properties ◽  
Rock Salt ◽  
Chemical Bonding ◽  
Electronic Structures ◽  
Proper Understanding ◽  
Materials Properties ◽  
Solid State Materials ◽  
Future Technologies

Future technologies are in need of solid-state materials showing the desired chemical and physical properties, and designing such materials requires a proper understanding of their electronic structures.

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