CMC-Vol. 25, No. 3, 2011

Open Access

ARTICLE

Temperature-dependent Thermodynamic Behaviors of Carbon Fullerene Molecules at Atmospheric Pressure
Wen-Hwa Chen^1,2, Chun-Hung Wu¹, Hsien-Chie Cheng^3,4,5
CMC-Computers, Materials & Continua, Vol.25, No.3, pp. 195-214, 2011, DOI:10.3970/cmc.2011.025.195
Abstract The study aims at investigating the linear and volumetric thermal expansion coefficients (CTEs) at temperature below the Debye temperature and phase transformation behaviors at atmospheric pressure of carbon fullerenes, i.e., C₆₀, C₇₀ and C₈₀, through a modified Nosé-Hoover (NH) thermostat method incorporated with molecular dynamics (MD) simulation. The calculated results are compared with those obtained from the standard NH and "massive" NHC (MNHC) thermostats and also with the literature experimental and theoretical data. Results show that at temperature below the Debye temperature, the CTEs of the fullerene molecules would significantly decrease with a decreasing temperature and tend to become negative… More >

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ARTICLE

A Differential Quadrature Method for Multi-Dimensional Inverse Heat Conduction Problem of Heat Source
Jiun-Yu Wu^1,2, Chih-Wen Chang³
CMC-Computers, Materials & Continua, Vol.25, No.3, pp. 215-238, 2011, DOI:10.3970/cmc.2011.025.215
Abstract In this paper, we employ the differential quadrature method (DQM) to tackle the inverse heat conduction problem (IHCP) of heat source. These advantages of this numerical approach are that no a priori presumption is made on the functional form of the estimates, and that evaluated heat source can be obtained directly in the calculation process. Seven examples show the effectiveness and accuracy of our algorism in providing excellent estimates of unknown heat source from the given data. We find that the proposed scheme is applicable to the IHCP of heat source. Even though the noise is added to the exact… More >

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A Highly Accurate Multi-Scale Full/Half-Order Polynomial Interpolation
Chein-Shan Liu¹
CMC-Computers, Materials & Continua, Vol.25, No.3, pp. 239-264, 2011, DOI:10.3970/cmc.2011.025.239
Abstract For the computational applications in several areas, we propose a single-scale and a multi-scale diagonal preconditioners to reduce the condition number of Vandermonde matrix. Then a new algorithm is given to solve the inversion of the resulting coefficient matrix after multiplying by a preconditioner to the Vandermonde matrix. We apply the new techniques to the interpolation of data by using very high-order polynomials, where the Runge phenomenon disappears even the equidistant nodes are used. In addition, we derive a new technique by employing an m-order polynomial with a multi-scale technique to interpolate 2m+1 data. Numerical results confirm the validity of… More >

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ARTICLE

A Semicontinuum Model for Si_xGe_{1 - x} Alloys: Calculation of Their Elastic Characteristics and the Strain Field at the Free Surface of a Semi-Infinite Alloy
V.K. Tewary¹, M. D. Vaudin²
CMC-Computers, Materials & Continua, Vol.25, No.3, pp. 265-290, 2011, DOI:10.3970/cmc.2011.025.265
Abstract A semicontiuum Green's-function-based model is proposed for analysis of averaged mechanical characteristics of Si_xGe_{1 - x}. The atomistic forces in the model are distributed at discrete lattice sites, but the Green's function is approximated by the continuum GF in the far field and by the averaged lattice GF in the near field. Averaging is achieved by replacing Si and Ge atoms by identical hypothetical atoms that are x fraction Si and (1-x) fraction Ge. The parameters of the model are derived using the atomistic model from the interatomic potential between the hypothetical atoms. The interatomic potential is obtained from the… More >

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