Total Energy Calculation of Solids Using Pseudopotentials

1996 ◽  
pp. 53-65
Author(s):  
Chi-Duck Hwang ◽  
Seunghun Jhi ◽  
Jisoon Ihm
Keyword(s):  
Total Energy ◽  
Energy Calculation ◽  
Total Energy Calculation

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.

Semi-Empirical Tight-Binding Parameters for Total Energy Calculation in Zinc

1997 ◽  
Vol 491 ◽  
Author(s):  
A. Bere ◽  
A. Hairie ◽  
G. Nouet ◽  
E. Paumier
Keyword(s):  
Total Energy ◽  
Interatomic Potential ◽  
Tight Binding ◽  
Energy Calculation ◽  
Extended Defects ◽  
Binding Parameters ◽  
Total Energy Calculation ◽  
Tight Binding Method ◽  
The Stability ◽  
Semi Empirical

ABSTRACTThe semi-empirical tight-binding method is used to build up an interatomic potential in zinc. Using relaxed structures, the parameters are fitted to the lattice parameters, the elastic constants and the vacancy formation energy. The total energy calculation predicts the stability of the h.c.p. structure. The potential is used to calculate the energy of some extended defects: the basal stacking fault and two twin boundaries.

Tight-Binding Total Energy Calculation for Fe, Co and Ni in Silicon

1996 ◽  
Vol 51-52 ◽  
pp. 99-104 ◽  
Author(s):  
A. Hairie ◽  
F. Hairie ◽  
B. Lebouvier ◽  
Jin Ming Chen ◽  
E. Paumier ◽  
...  
Keyword(s):  
Total Energy ◽  
Tight Binding ◽  
Energy Calculation ◽  
Total Energy Calculation

GREEN–FUNCTION METHOD FOR ELECTRONIC STRUCTURE OF PERIODIC CRYSTALS

1993 ◽  
Vol 04 (06) ◽  
pp. 1109-1116 ◽  
Author(s):  
R. ZELLER
Keyword(s):  
Electronic Structure ◽  
Green Function ◽  
Total Energy ◽  
Function Method ◽  
Electronic Structure Calculations ◽  
Energy Calculation ◽  
Green Function Method ◽  
Computing Power ◽  
Total Energy Calculation ◽  
Structure Calculations

A new Green–function program for electronic–structure calculations for periodic crystals in shortly described and some modifications necessary for using the Intel iPSC/860 are given. The computing power of the iPSC/860 for the total–energy calculation of fcc Cu is compared to various other computers.

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