Ab initio total energy calculation of the dynamical stability of noble metal carbides

2011 ◽  
Vol 406 (19) ◽  
pp. 3556-3561 ◽  
Author(s):  
Himadri R. Soni ◽  
Sanjeev K. Gupta ◽  
Prafulla K. Jha
Keyword(s):  
Total Energy ◽  
Ab Initio ◽  
Noble Metal ◽  
Dynamical Stability ◽  
Energy Calculation ◽  
Metal Carbides ◽  
Total Energy Calculation

scholarly journals Low compressible noble metal carbides with rocksalt structure: Ab initio total energy calculations of the elastic stability

2006 ◽  
Vol 89 (7) ◽  
pp. 071913 ◽  
Author(s):  
Chang-Zeng Fan ◽  
Song-Yan Zeng ◽  
Zai-Ji Zhan ◽  
Ri-Ping Liu ◽  
Wen-Kui Wang ◽  
...  
Keyword(s):  
Total Energy ◽  
Ab Initio ◽  
Noble Metal ◽  
Elastic Stability ◽  
Metal Carbides ◽  
Energy Calculations ◽  
Rocksalt Structure

Influences of Epitaxial Strain and Volume on BaTiO3: Ab Initio Total Energy Calculation

2014 ◽  
Vol 155 (1) ◽  
pp. 91-99 ◽  
Author(s):  
F. D. Mansor ◽  
M. K. Yaakob ◽  
M. F. M. Taib ◽  
T. I. T. Kudin ◽  
O. H. Hassan ◽  
...  
Keyword(s):  
Total Energy ◽  
Ab Initio ◽  
Energy Calculation ◽  
Total Energy Calculation ◽  
Epitaxial Strain

ATOMIC STRUCTURE AND ENERGETICS OF VACANCIES IN A SUBLAYER OF GaAs(110)

2000 ◽  
Vol 07 (01n02) ◽  
pp. 55-59
Author(s):  
JAE-YEL YI ◽  
JA-YONG KOO ◽  
SEKYUNG LEE ◽  
DONG-HYUK SHIN ◽  
JEONG SOOK HA
Keyword(s):  
Total Energy ◽  
Ab Initio ◽  
Atomic Structure ◽  
Calculation Method ◽  
Structural Changes ◽  
Energy Calculation ◽  
Total Energy Calculation

The energetics and structure of vacancies in the second layer of GaAs(110) were examined using the ab initio total energy calculation method. Structural changes due to the presence of the vacancies are substantial. The changes are different in shape, depending on the type of vacancy and charged states. Both the Ga vacancy and the As vacancy in the second layer of the surface favor negatively charged states.

Stoichiometric and Off-Stoichiometric Alloying in Silicide Compound Ti5Si3 By Nb or Cr Additions

1998 ◽  
Vol 552 ◽  
Author(s):  
Lanting Zhang ◽  
Jiansheng Wu
Keyword(s):  
Total Energy ◽  
Melting Temperature ◽  
Stoichiometric Composition ◽  
Primary Phase ◽  
Titanium Silicide ◽  
Energy Calculation ◽  
Alloying Element ◽  
Total Energy Calculation ◽  
Element Addition ◽  
Cr Addition

ABSTRACTTitanium silicide Ti5Si3 whose melting temperature is 2130°C bears the potential for very hightemperature application. This paper reports our results on the alloying behaviour of Nb or Cr addition to this compound. Total energy calculation shows that the substitution of Ti by Nb or Cr atoms in Ti5Si3 crystal stiffens the bonding between the atoms. In experiment, two means of alloying are considered: stoichiometric and off-stoichiometric alloying. Stoichiometric alloying in Ti5Si3 results in compounds consisting of single Ti5Si3 phase while off-stoichiometric alloying yields hypereutectic microstructure with Ti5Si3 being the primary phase. The Ti5Si3 phase in both cases dissolves certain amount of Nb or Cr alloying element and its composition agrees with the stoichiometric composition of (Ti,Nb) 5Si3 or (Ti,Cr) 5Si3 The moduli of the stoichiometric alloys increase with the increase of alloying element addition, indicating an enhancement in Ti5Si3crystal.

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